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 Wolfgang E. Nagel
Dietmar H. Kröner
Michael M. Resch Editors

High Performance
Computing
in Science and
Engineering ’15

123
High Performance Computing in Science
and Engineering ’15
Wolfgang E. Nagel • Dietmar H. KrRoner •
Michael M. Resch
Editors

High Performance
Computing in Science
and Engineering ’15
Transactions of the High Performance
Computing Center, Stuttgart (HLRS) 2015

123
Editors
Wolfgang E. Nagel Dietmar H. KrRoner
Zentrum für Informationsdienste Abteilung für Angewandte Mathematik
und Hochleistungsrechnen (ZIH) UniversitRat Freiburg
Technische Universität Dresden Freiburg
Dresden Germany
Germany

Michael M. Resch
HRochstleistungsrechenzentrum
Stuttgart (HLRS)
UniversitRat Stuttgart
Stuttgart
Germany

Front cover figure: Turbulent wake of a wind turbine rotor predicted by Detached Eddy Simulation.
The vortex system is colored by axial velocity. Massive flow separation is present in the hub region
where vortices interact with each other at different length scales. Details can be found in “Evaluation
and Control of Loads on Wind Turbines under Different Operating Conditions by means of CFD”, by
C. Schulz, A. Fischer, P. Weihing, T. Lutz, and E. Krämer, Institute of Aerodynamics and Gas Dynamics,
University of Stuttgart, Stuttgart, Germany, on page 463ff.

ISBN 978-3-319-24631-4 ISBN 978-3-319-24633-8 (eBook)

DOI 10.1007/978-3-319-24633-8

Library of Congress Control Number: 2015960436

Mathematics Subject Classification (2010): 65Cxx, 65C99, 68U20

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Contents

Part I Physics
Thermodynamics with 2 C 1 C 1 Dynamical Quark Flavors . . . . . . . . . . . . . . . 5
Stefan Krieg for the Wuppertal-Budapest Collaboration
Numerical Evaluation of Multi-Loop Feynman Integrals . . . . . . . . . . . . . . . . . . . 15
Alexander Kurz, Peter Marquard, and Matthias Steinhauser
MCTDHB Physics and Technologies: Excitations and Vorticity,
Single-Shot Detection, Measurement of Fragmentation,
and Optimal Control in Correlated Ultra-Cold Bosonic
Many-Body Systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 23
Ofir E. Alon, Vanderlei S. Bagnato, Raphael Beinke,
Ioannis Brouzos, Tommaso Calarco, Tommaso Caneva,
Lorenz S. Cederbaum, Mark A. Kasevich, Shachar Klaiman,
Axel U.J. Lode, Simone Montangero, Antonio Negretti,
Ressa S. Said, Kaspar Sakmann, Oksana I. Streltsova,
Marcus Theisen, Marios C. Tsatsos, Storm E. Weiner,
Tomos Wells, and Alexej I. Streltsov
PAMOP Project: Petaflop Computations in Support of Experiments . . . . . 51
B.M. McLaughlin, C.P. Ballance, M.S. Pindzola, S. Schippers,
and A. Müller
Monte Carlo Simulation of Crystal-Liquid Phase Coexistence . . . . . . . . . . . . . 75
Antonia Statt, Fabian Schmitz, Peter Virnau, and Kurt Binder
A New Colloid Model for Dissipative-Particle-Dynamics Simulations .. . . . 89
Jiajia Zhou and Friederike Schmid
Force Field Optimization for Ionic Liquids: FFOIL . . . . .. . . . . . . . . . . . . . . . . . . . 101
Konrad Breitsprecher, Narayanan Krishnamoorthy Anand,
Jens Smiatek, and Christian Holm

v
vi Contents

The Small Scale Structure of the Universe . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 119

Stefan Gottlöber, Chris Brook, Ilian T. Iliev, and Keri L. Dixon

Part II Molecules, Interfaces, and Solids

Ab Initio Transport Calculations for Functionalized Graphene
Flakes on a Supercomputer . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 139
Michael Walz, Alexei Bagrets, Ferdinand Evers, and Ivan Kondov
Solving the Scattering Problem for the P3HT On-Chain
Charge Transport . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 155
A. Lücke, U. Gerstmann, S. Sanna, M. Landmann, A. Riefer,
M. Rohrmüller, N.J. Vollmers, M. Witte, E. Rauls, R. Hölscher,
C. Braun, S. Neufeld, K. Holtgrewe, and W.G. Schmidt
Ab-Initio Calculations of the Vibrational Properties
and Dynamical Processes in Semiconductor Nanostructures . . . . . . . . . . . . . . . 171
Gabriel Bester and Peng Han
Large-Scale Modeling of Defects in Advanced Oxides: Oxygen
Vacancies in BaZrO3 Crystals . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 187
Marco Arrigoni, Eugene A. Kotomin, and Joachim Maier
Interfacial Properties and Growth Dynamics of Semiconductor
Interfaces .. . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 199
Phil Rosenow, Andreas Stegmüller, Josua Pecher, and Ralf Tonner
Atomistic Simulation of Oligoelectrolyte Multilayers Growth .. . . . . . . . . . . . . 215
Pedro A. Sánchez, Jens Smiatek, Baofu Qiao, Marcello Sega,
and Christian Holm
Mechanochemistry of Cyclopropane Ring-Opening Reactions .. . . . . . . . . . . . 229
Miriam Wollenhaupt, Martin Zoloff, and Dominik Marx

Part III Bioinformatics

Computational Modeling of a Biocatalyst at a Hydrophobic
Substrate Interface .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 241
Sven Benson and Jürgen Pleiss
Dynathor: Dynamics of the Complex of Cytochrome P450
and Cytochrome P450 Reductase in a Phospholipid Bilayer .. . . . . . . . . . . . . . . 255
Xiaofeng Yu, Daria B. Kokh, Prajwal Nandekar, Ghulam Mustafa,
Stefan Richter, and Rebecca C. Wade
Contents vii

Part IV Reactive Flows

Numerical Simulation of Turbulent Combustion
with a Multi-Regional Approach . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 267
Feichi Zhang, Thorsten Zirwes, Peter Habisreuther,
and Henning Bockhorn
Numerical Simulations of Rocket Combustion Chambers
on Massively Parallel Systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 281
Roman Keller, Martin Seidl, Markus Lempke, Peter Gerlinger,
and Manfred Aigner

Part V Computational Fluid Dynamics

High-Resolution Numerical Analysis of Turbulent Flow
in Straight Ducts with Rectangular Cross-Section . . . . . . .. . . . . . . . . . . . . . . . . . . . 301
Yoshiyuki Sakai and Markus Uhlmann
Investigation of Convective Heat Transfer to Supercritical
Carbon Dioxide with Direct Numerical Simulation . . . . . .. . . . . . . . . . . . . . . . . . . . 315
Xu Chu and Eckart Laurien
DNS Investigation of the Primary Breakup in a Conical Swirled Jet . . . . . . 333
Claudio Galbiati, Moritz Ertl, Simona Tonini, G. Elvio Cossali,
and Bernhard Weigand
Numerical Simulation of Subsonic and Supersonic Impinging Jets .. . . . . . . 349
Robert Wilke and Jörn Sesterhenn
On the Impact of Forward-Facing Steps on Disturbance
Amplification in Boundary-Layer Flows . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 371
Christopher Edelmann and Ulrich Rist
Large-Scale Simulations of a Non-generic Helicopter Engine
Nozzle and a Ducted Axial Fan . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 389
Mehmet Onur Cetin, Alexej Pogorelov, Andreas Lintermann,
Hsun-Jen Cheng, Matthias Meinke, and Wolfgang Schröder
Large-Eddy Simulation of a Scramjet Strut Injector with Pilot
Injection .. . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 407
Sebastian Eberhardt and Stefan Hickel
Turbulence Resolving Flow Simulations of a Francis Turbine
with a Commercial CFD Code . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 421
Timo Krappel, Albert Ruprecht, and Stefan Riedelbauch
Numerical Investigation of a Full Load Operation Point
for a Low Head Propeller Turbine . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 435
Bernd Junginger and Stefan Riedelbauch
viii Contents

Detached Eddy Simulation of Flow and Heat Transfer in Swirl Tubes . . . . 449
Christoph Biegger and Bernhard Weigand
Evaluation and Control of Loads on Wind Turbines under
Different Operating Conditions by Means of CFD .. . . . . .. . . . . . . . . . . . . . . . . . . . 463
Christoph Schulz, Annette Fischer, Pascal Weihing, Thorsten Lutz,
and Ewald Krämer
Advances in Parallelization and High-Fidelity Simulation
of Helicopter Phenomena.. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 479
Patrick P. Kranzinger, Ulrich Kowarsch, Matthias Schuff,
Manuel Keßler, and Ewald Krämer
Numerical Study of Three-Dimensional Shock Control Bump
Flank Effects on Buffet Behavior .. . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 495
R. Mayer, D. Zimmermann, K. Wawrzinek, T. Lutz, and E. Krämer
High Fidelity Scale-Resolving Computational Fluid Dynamics
Using the High Order Discontinuous Galerkin Spectral
Element Method . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 511
Muhammed Atak, Andrea Beck, Thomas Bolemann, David Flad,
Hannes Frank, and Claus-Dieter Munz
Toward a Discontinuous Galerkin Fluid Dynamics Framework
for Industrial Applications .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 531
Sebastian Boblest, Fabian Hempert, Malte Hoffmann,
Philipp Offenhäuser, Matthias Sonntag, Filip Sadlo,
Colin W. Glass, Claus-Dieter Munz, Thomas Ertl, and Uwe Iben
A High-Order Discontinuous Galerkin CFD Solver
for Turbulent Flows . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 547
Michael Wurst, Manuel Keßler, and Ewald Krämer
Mesoscale Simulations of Anisotropic Particles at Fluid-Fluid
Interfaces .. . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 565
Qingguang Xie, Florian Günther, and Jens Harting
Highly Efficient Integrated Simulation of Electro-Membrane
Processes for Desalination of Sea Water .. . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 579
Kannan Masilamani, Harald Klimach, and Sabine Roller

Part VI Transport and Climate

Application of the Regional Climate Model CCLM for Studies
on Urban Climate Change in Stuttgart and Decadal Climate
Prediction in Europe and Africa . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 593
H.-J. Panitz, G. Schädler, M. Breil, S. Mieruch, H. Feldmann,
K. Sedlmeier, N. Laube, and M. Uhlig
Contents ix

High-Resolution WRF Model Simulations of Critical Land

Surface-Atmosphere Interactions Within Arid and Temperate
Climates (WRFCLIM). . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 607
Josipa Milovac, Oliver-Lloyd Branch, Hans-Stefan Bauer,
Thomas Schwitalla, Kirsten Warrach-Sagi, and Volker Wulfmeyer
Do We Have to Update the Land-Use/Land-Cover Data
in RCM Simulations? A Case Study for the Vu Gia-Thu Bon
River Basin of Central Vietnam . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 623
Ngoc Bich Phuong Nguyen, Patrick Laux, Johannes Cullmann,
and Harald Kunstmann

Part VII Miscellaneous Topics

On Estimation of a Viral Protein Diffusion Constant
on the Curved Intracellular ER Surface.. . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 641
M.M. Knodel, A. Nägel, S. Reiter, M. Rupp, A. Vogel, M. Lampe,
P. Targett-Adams, E. Herrmann, and G. Wittum
Application of Large-Scale Phase-Field Simulations
in the Context of High-Performance Computing . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 659
Johannes Hötzer, Marcus Jainta, Marouen Ben Said,
Philipp Steinmetz, Marco Berghoff, and Britta Nestler
Large Scale Numerical Simulations of Planetary Interiors . . . . . . . . . . . . . . . . . 675
Ana-Catalina Plesa, Christian Hüttig, Maxime Maurice,
Nicola Tosi, and Doris Breuer
Coupled PIC-DSMC Simulations of a Laser-Driven Plasma
Expansion . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . . . . 689
S. Copplestone, T. Binder, A. Mirza, P. Nizenkov, P. Ortwein,
M. Pfeiffer, S. Fasoulas, and C.-D. Munz
 Part I
Physics

Peter Nielaba

In this section, eight physics projects are described, which achieved important
scientific results by using the HPC resources Hermit and Hornet of the HLRS.
Fascinating new results are being presented in the following pages for quantum
systems (elementary particle systems, ultra-cold bosonic systems, atomic and
molecular collisions), soft matter systems (colloids, ionic liquids), and astrophysical
systems (small scale structure of the universe).
In the last granting period, quantum mechanical properties of quarks and multi
loop Feynman integrals have been investigated as well as atomic and molecular
collisions and the quantum many body dynamics of trapped bosonic systems.
S. Krieg (University of Wuppertal) and the Wuppertal-Budapest collaboration in
their project HighPQCD aim at a high precision calculation of the charmed equation
of state of Quantum Chromodynamics (QCD). The principal investigators (PIs) use
importance sampling methods for staggered fermions in a lattice discretized version
of QCD. Following the PIs previous important investigations on the Nf = 2+1
flavor QCD equation of states, in the last granting period new results have been
computed on the thermodynamics in the situation with a dynamical charm quark
(Nf D 2C1C1) for Nt D 12, and on the neutron-proton and other mass splittings,
using combined theories of quantum electrodynamics (QED) and QCD.
In the project (NumFeyn), A. Kurz, M. Steinhauser (both from KIT) and P.
Marquard (DESY) evaluate multi-loop Feynman integrals in perturbative calcula-
tions in quantum field theories. By using Monte Carlo integration implemented in
the FIESTA package (Feynman Integral Evaluation by a Sector decomposiTion),
in the last granting period the PIs have investigated the relation between two
renormalization schemes (modified minimal subtraction and the on-shell scheme)
for heavy quark masses, and quantum corrections to the anomalous magnetic
moment of the muon, both at four-loop accuracy.

P. Nielaba ()
Fachbereich Physik, Universität Konstanz, 78457 Konstanz, Germany
e-mail: [email protected]
2 I Physics

O.E. Alon, V. S. Bagnato, R. Beinke, I. Brouzos, T. Calarco, T. Caneva,

L.S. Cederbaum, M.A. Kasevich, S. Klaimann, A. U. J. Lode, S. Montangero,
A. Negretti, R. S. Said, K. Sakmann, O. I. Streltsova, M. Theisen, M. C. Tsatsos,
S. E. Weiner, T. Wells, A. I. Streltsov from the Universities and research centers of
Haifa (OEA), Sao Paulo (VSB, MCT), Heidelberg (RB, LSC, SK, MT, AIS), Ulm
(IB, TC, SM, RSS), Barcelona (TC), Stanford (MAK, KS), Basel (AUJL), Hamburg
(AN), Dubna (OIS), Berkeley (SEW), and Cambridge (TW) studied in their project
MCTDHB properties of interacting ultra-cold bosonic many-body systems by their
method termed Multi-Configurational Time-Dependent Hartree method for Bosons.
MCTDHB targets at many-body effects beyond the mean-field level, in particular
at a loss of coherence and fragmentation. The PIs continued their exploration of
the physics of trapped interacting ultra-cold systems at the full many-body level
by solving the underlying time- (in)dependent many-boson Schrödinger equation
within the framework of the MCTDHB method.
In the last granting period, the PIs investigated the static properties and the
many-body dynamics of vortices in two-dimensional (2D) and three-dimensional
(3D) quantum objects carrying angular momentum, confined in parabolic traps and
circular traps with double-well-like topologies, with particular emphasis on the loss
of the coherence and the build-up of the fragmentation. In 2D harmonic traps, new
many-body modes of quantized vorticity (phantom vortices) have been found, and
connections between the resonant reaction of a Bose-Einstein condensate (BEC)
stirred by a rotating laser beam and fragmentation. The properties of 2D BECs in
circular traps have been explored as well, in particular the effect of time-dependent
barriers on the stability against ground-state fragmentation. In the anisotropically-
confined 3D systems the PIs discovered a new mechanism of vortex reconnections.
The PIs developed the MCRDHB method further, in particular the linear-
response on-top of the MCTDHB method (LR-MCTDHB), providing access to
the many-body excited states. By this method, the PIs classified the excited
states into a mean-field-like group and a many-body-like group. In the project,
MCTDHB as well has been combined with the optimal-control algorithm CRAB,
in order to manipulate and control interacting quantum many-body systems, and
the combined method CRAB-MCTDHB has been applied to the investigation of
quantum speed limit in a bosonic Josephson junction setup. The MCTDHB package,
its LR-MCTDHB extension, as well as collections of the tools for the analysis,
visualization, package-making, building, teaching, and development, have been
integrated in MCTDHB-Lab, a java-based environment.
In addition, the PIs propose a new analysis tool capable of simulating the out-
comes of typical shots generated in the experimental detection of ultra-cold atomic
systems and describe an experimental protocol capable of a direct quantitative
measurement of the fragmentation in trapped bosonic systems.
B. M. McLaughlin, C. P. Ballance, M. S. Pindzola, S. Schippers and A. Müller
from the Universities of Belfast (BMM), Auburn (CPB and MSP) and Giessen
(SS and AM) investigated in their project PAMOP atomic, molecular and optical
collisions on petaflop machines. The Schrödinger and Dirac equations have been
solved with the R-matrix or R-matrix with pseudo-states approach, and the time
I Physics 3

dependent lattice (TDL) method has been used for charge exchange problems.
Various experimentally relevant systems and phenomena have been investigated,
ranging from photoionization cross sections, resonance energy positions, to Auger
widths and strengths in valence- (CaC , W, WC ) or inner-shell- (OC , O2C , O3C )
systems, and charge transfer cross sections in C6C collisions with H and He atoms.
The studies of the (colloidal) soft matter systems have focused on the crystal-
liquid phase coexistence and their dynamical properties, and on the properties of
ionic liquids in confinement.
A. Statt, F. Schmitz, P. Virnau and K. Binder from the University of Mainz
in their project colloid developed a general method to study crystal nuclei and
to obtain estimates for the free energy barrier against homogeneous nucleation.
In their Monte Carlo studies, the PIs used a “softened” version of the effective
Asakura-Oosawa model, with an effective potential between the colloids which is
everywhere continuous, they computed the solid-liquid interface excess free energy
via the ensemble switch method, and they obtained the pressure at phase coexistence
from the interface velocity method. The PIs showed that the surface excess free
energy can be determined accurately from Monte Carlo simulations over a wide
range of nucleus volumes, and they found that the resulting nucleation barriers
are independent of the size of the total system volume. In addition, the PIs results
show that the nucleus shape is almost spherical, when the anisotropy of the interface
tension is in the order of a few per cent, and the results were discussed in the frame
of the classical nucleation theory.
J. Zhou and F. Schmid from the University of Mainz in their project CCAC have
developed a mesoscopic colloid model based on the dissipative particle dynamics.
In this model, the colloid is represented by a large spherical bead, and its surface
interacts with solvent beads through a pair of dissipative and random forces,
extending the tunable-slip boundary method from planar surfaces, as introduced
by one of the PIs (FS) in previous works, to curved geometry. The PIs computed
the diffusion constant of a single colloid in a cubic box, using the program package
ESPRESSO, and found good agreement with the predictions from hydrodynamic
theories.
K. Breitsprecher, N.K. Anand, J. Smiatek and C. Holm from the University of
Stuttgart in their project FFOIL explored different models of room temperature ionic
liquids (RTILs) in confined environment and bulk solution by molecular dynamics
(MD) simulations with the software packages ESPRESSO and Gromacs as well as
other MD-codes. In the last granting period, the PIs focused on algorithms for metal
boundary conditions in various geometries, and on effects of graphite structure on
the adsorbed ions in planar capacitor geometries, in particular by comparing an
explicit graphene structure to an unstructured planar Lennard-Jones surface and by
investigating mixtures of the ionic liquid EMIM BF4 with different concentrations
of Acetonitril (ACN) in contact with carbide-derived carbon (CDC) electrodes. The
PIs showed that the increased adsorption of the ionic liquid on graphite surfaces is
due to the texturing influence of the honeycomb pattern.
On different length scales compared to the quantum and soft matter systems
described above, the project SSSU has focused on the small scale structure of the
4 I Physics

universe. In this project, S. Gottlöber, C. Brook, I.T. Iliev and K.L. Dixon from
the Leibniz Institute for Astrophysics at Potsdam (SG) and the Universities of
Madrid (CB) and Sussex (ITI, KLD) investigated reionization and galaxy formation
processes. In their project, the PIs studied the role of reionization in the early
stage of cosmological evolution, on the formation and evolution of the small scale
structure, by three simulations, using the CubeP3 M N-body code, the background
cosmology based on WMAP 5-year data, the linear power spectrum of density
fluctuations calculated with the code CAMB, initial conditions by the Zeldovich
approximation for red shifts of 150, and radiative transfer simulations with their
code C2 -Ray. In addition, the PIs use the physical model of the MaGICC project
(Making Galaxies in a Cosmological Context) and initial conditions of the CLUES
project (Constrained Local UniversE Simulations) to construct a model of the Local
Group of galaxies, including the Milky Way, Andromeda, M33 and dwarf galaxies.
As galaxy properties, rotation curves have been computed as well as stellar-to-halo
mass relations and the mass of galaxy baryons as a function of their circular velocity
(Baryonic Tully-Fisher relation).
Thermodynamics with 2 C 1 C 1 Dynamical
Quark Flavors

Stefan Krieg for the Wuppertal-Budapest Collaboration

Abstract We report on our calculation of the equation of state of Quantum

Chromodynamics (QCD) from first principles, through simulations of Lattice QCD.
We use an improved lattice action and Nf D 2 C 1 C 1 dynamical quark flavors and
physical quark mass parameters. Now, we are in a position to present first results at
Nt D 12.

1 Introduction

The aim of our project is to compute the charmed equation of state for Quantum
Chromodynamics (for details, see [1]). We are using the lattice discretized version
of Quantum Chromodynamics, called lattice QCD, which allows simulations
of the theory through importance sampling methods. Our results are important
input quantities for phenomenological calculations and are required to understand
experiments aiming to generate a new state of matter, called Quark-Gluon-Plasma,
such as the upcoming FAIR at GSI, Darmstadt.
Our simulations are performed using so-called staggered fermions. In the
continuum limit, i.e. at vanishing lattice spacing a, one staggered Dirac operator
implements four flavors of mass degenerate fermions. At finite lattice spacing,
however, discretization effects induce an interaction between these would be flavors
lifting the degeneracy. The “flavors” are, consequentially, renamed to “tastes”,
and the interactions are referred to as “taste-breaking” effects. Even though the
tastes are not degenerate, in simulations one takes the fourth root of the staggered
fermion determinant to implement a single flavor. This procedure is not proven to be
correct—however, practical evidence suggests that is does not induce errors visible
with present day statistics.

S. Krieg ()
Fachbereich C - Physik, Bergische Universität Wuppertal, 42119 Wuppertal, Germany
IAS, Jülich Supercomputing Centre, Forschungszentrum Juelich GmbH, 52425 Jülich, Germany
e-mail: [email protected]

© Springer International Publishing Switzerland 2016 5

W.E. Nagel et al. (eds.), High Performance Computing in Science
and Engineering ’15, DOI 10.1007/978-3-319-24633-8_1
6 S. Krieg

Fig. 1 RMS pion mass for 600

different staggered fermion RMS Mπ [Mev]
actions, in the continuum
limit 500
HISQ/tree
asqtad
400 2stout
4stout
300

200

100
a[fm]
0
0 0.05 0.1 0.15 0.2

Taste-breaking is most severely felt at low pion masses and large lattice spacing,
as the pion sector is distorted through the taste-breaking artifacts: there is one
would-be Goldstone boson, and 15 additional heavier “pions”, which results in
an RMS pion mass larger than the mass of the would-be Goldstone boson. This
effect is depicted in Fig. 1 for different staggered type fermion actions. As can be
seen for this figure, the previously used twice stout smeared action (“2stout”) has
a larger RMS pion mass and thus taste-breaking effects than the HISQ/tree action.
If, however, the number of smearing steps is increased to four, with slightly smaller
smearing strength (“4stout”), the RMS pion mass measured agrees with that of the
HISQ/tree action. In order to have an improved pion sector, we, therefore, opted to
switch to this new action and to restart our production runs.
So far, the equation of state is known only in 2+1 flavor QCD. Here, the status
of the field is marked by our papers on the Nf D 2 C 1 equation of state [2, 3] (see
Fig. 2). The contribution from the sea charm quarks most likely matter at least for
T > 300–400 MeV (for an illustration, see Fig. 3).

1.1 Reference Point: The Nf D 2 C 1 Equation of State

In [3] we have presented the first full calculation of the Nf D 2 C 1 Equation

of State (EoS) of Quantum Chromodynamics (QCD) (still using our 2stout action).
This result is the reference point for our calculation of the charmed EoS, and already
included one continuum extrapolated result at T D 214 MeV for the trace anomaly
using our new lattice action including a dynamical charm quark (Nf D 2 C 1 C 1).
Thermodynamics with 2 C 1 C 1 Dynamical Quark Flavors 7

5 0.8
Nt=12 Nt=16
Nt =8 10 12 16 light
4 0.6 strange
4 stout crosscheck

∂ ln(ma)
4

3 0.4
(ε-3p)/T

∂ lnZ
2 0.2

4
-N t
continuum limit 0
1

0 -0.2
200 300 400 500 0 1 2 3 4 5 6

T[MeV] log(mq /mphys )

Fig. 2 Left:The trace anomaly as a function of the temperature. The continuum extrapolated result
with total errors is given by the shaded band. Also shown is a cross-check point computed in the
continuum limit with our new and different lattice action at T D 214 MeV, indicated by a smaller
filled red point, which serves as a crosscheck on the peak’s hight. Right: Setting the overall scale
of the pressure: integration from the infinitely large mass region down to the physical point using
a range of dedicated ensembles and time extents up to Nt D 16; the sum of the areas under the
curves gives p=T 4 . This result could be used for the cEoS normalization as well (see text)

6
Nf = 4

Nf = 3
4
4
p/T

resonance gas
2 analytic recipe
interpolation

0
100 400 600 800 1000
T / MeV

Fig. 3 Left: Laine and Schroeder’s perturbative estimate of the effect of the charm in the QCD
equation of state [4]. Right: Wuppertal-Budapest [2] and perturbative (up to O.g5 /) results for the
equation of state

As visible in Fig. 2, at this temperature the charm quark is not yet relevant, since
the Nf D 2 C 1 C 1 (continuum) data point falls right onto the (continuum) Nf D
2 C 1 curve. Below this temperature, we can compare the results with and without
dynamical charm and can even use the Nf D 2 C 1 results to renormalize the Nf D
2 C 1 C 1 curve [5, 6].
8 S. Krieg

2 Progress for the Charmed Equation of State

The Nf D 2C1 lattice results mentioned in the previous section agree with the HRG
at low temperatures and are correct for the small to medium temperatures, and,
as is shown in Fig. 3, at temperatures of about 1 GeV perturbative results become
sufficiently precise. Therefore, we need to calculate the EoS with a dynamical charm
only for the remaining temperatures in the region of approximately 300 MeV < T <
1000 MeV.
We are using our 4stout lattice action for these calculations. The crosscheck point
shown in Fig. 2 was computed using this new action. Since it perfectly agrees with
the Nf D 2 C 1 results, even though it was computed using a dynamical charm, we
can be certain that at temperatures at and below T D 214 MeV, we can rely on the
Nf D 2 C 1 results.
Our preliminary results are shown in Fig. 4, all errors are statistical only. Our
results span a region of temperatures from T D 214 MeV up to T D 1:2 GeV. At
the low end we make contact to the Nf D 2 C 1 equation of state, and at large
temperatures to the HTL result. Thereby, we cover the full region of temperatures,
from low temperatures, where the HRG gives reliable results, to high temperatures,
where we make contact with perturbation theory. The figure contains new data
points at Nt D 12 generated in the last period.

6
(ε-3p)/T4 HTL Nf=4 4
Nf=2+1 full result 6 p/T
5 Nf=2+1+1 @ 214 MeV
Nf=2+1+1 Nt=6
Nf=2+1+1 Nt=8 5
4 Nf=2+1+1 Nt=10
Nf=2+1+1 Nt=12 4
HRG Nf=2+1 full result
3 HRG
3 Nf=2+1+1 flavor Nt=6
Nf=2+1+1 flavor Nt=8
2 Nf=2+1+1 flavor Nt=10
2 Nf=2+1+1 flavor Nt=12

1 1
T [MeV] T [MeV]
0 0
200 400 600 800 1000 1200 200 400 600 800 1000 1200

Fig. 4 Left: Preliminary results for the charmed EoS. For comparison, we show the HRG result,
the Nf D 2 C 1 band, and, at high Temperatures, the HTL result [7], where the central
line marks the HTL expectation for the EoS with the band resulting from (large) variations of
the renormalization scale. Right: Preliminary result for the pressure, errors indicate the Stefan-
Boltzmann value. All errors are statistical only
Thermodynamics with 2 C 1 C 1 Dynamical Quark Flavors 9

2.1 Line of Constant Physics

With the switch to a new lattice action comes the need to (re-) compute the LCP.
In order to be able to reach large temperatures (ˇ > 4), we have extended these
calculations since the last report. Since we would like to span the temperature range
from approximately 300 MeV < T < 1000 MeV, we have to compute the LCP
for a large range of couplings or lattice spacings. We split this range up in three
overlapping regions (since we have to make sure that the derivative is smooth)
according to the applicable simulation strategies.
At medium to coarse lattice spacings (region I) one can afford to use spectroscopy
to tune the parameters. This is shown in Fig. 5. Here, we bracketed the physical point
defined through M =f and .2MK M /=f and, through interpolation, tune the light
and strange quark masses to per-mill precision.
Using the parameters computed in this way, we then performed simulations on
JUROPA at the SU(3) flavor-symmetrical point [8], extrapolating the results to our
target couplings. There, we tuned the parameters to reproduce the extrapolated
results. Since the quark masses are larger than physical, such simulations are
considerably less costly than using spectroscopy as for region I, and we are thus
able to compute a precise LCP down to fine lattice spacings of a D 0:05 fm (region
II), where the HMC starts being affected by the freezing of topology (Fig. 6).

beta=3.55, data for i=2, j=2, k=1, l=2

28.2 0.2

28 0.18
[2Mka2−Mpi2] / fpi2

27.8 0.16

27.6 0.14
a [fm]

27.4 0.12

27.2 0.1

27 0.08

0.06
26.8 3.5 3.55 3.6 3.65 3.7 3.75 3.8 3.85 3.9 3.95
1.05 1.06 1.07 1.08 1.09 1.1
β
2 2
Mpi / fpi

Fig. 5 Region of the LCP, for coarse to medium lattice spacing (a > 0:08 fm). Here, dedicated
simulations bracketing the physical point archive a sub-percent accuracy for the LCP. Left:
Bracketing of the physical point defined through M =f and .2MK  M /=f . The strange quark
mass is tuned (ms =ml is not fixed) and the ratio of the charm to strange quark mass is set at
mc =ms D 11:85. Right: LCP computed through spectroscopy
10 S. Krieg

Fig. 6 Using the LCP computed from spectroscopy for coarse to medium lattice spacings (region
I), dedicated simulations in the SU(3) flavor-symmetrical point [8] using these parameters are
extrapolated towards the continuum. At the target coupling, the parameters are tuned until they
reproduce the extrapolated value. In this way the LCP is extended to medium to small lattice
spacings of 0:08 > a > 0:05 fm (region II)

For finer lattice spacings we thus used our established step scaling procedure [3]
based on the w0 scale. To this end, we computed the observable
ˇ
d 2 ˇ
OD t t E.t/ ˇˇ
dt 0:01L2

at three different lattice spacings (a0 , a1 , a2 ) and volumes (164 , 204 , 244 ) chosen
to keep the physical volume fixed, extrapolated to a3 D 24=32a2, and tuned the
coupling to match the extrapolated result. Using this method, we extended the LCP
to very fine lattice spacings with a < 0:05 fm (region III).

2.2 Additional Results

In another effort, we calculated the neutron-proton and other mass splittings from
first principles [9], using simulations of the combined theories of Quantum Electro-
and Quantum Chromodynamics. Here, we used Hermit for valence calculations,
i.e. we analyzed configurations generated elsewhere, computing the mass difference
for a number of different bare parameters. The complete result is shown in Fig. 7.
Due to the long range nature of Quantum Electrodynamics (QED) these simulations
face significant finite-size effects, inducing shifts in the results considerably larger
than the signal. Through analytical calculations (see SOM of [9]), we were able to
predict and thus subtract these effects. Another important step was the development
of a new update algorithm for the QED, which reduced the autocorrelation by more
than 2 orders of magnitude.
Thermodynamics with 2 C 1 C 1 Dynamical Quark Flavors 11

10

ΔΣ experiment
8 ΔΞ QCD+QED
prediction

ΔM [MeV]
6
ΔD

4
ΔΞcc
2 ΔN
ΔCG
0
BMW 2014 HCH

0.238
aMK0

0.237 χ2/dof= 0.86 (A)

LO
NLO
NNLO
-0.003
(aMK0)2-(aMK+)2

-0.004

2
χ /dof= 0.90
-0.005 (B)
0 0.01 0.02 0.03 0.04
a/L

Fig. 7 Left: Mass splittings. The horizontal lines are the experimental values and the grey shaded
regions represent the experimental error. Our results are shown by red dots with their uncertainties.
Splittings which have either not been measured in experiment or are measured with less precision
than in our calculation are indicated by a blue shaded region around the label. Right: Finite-volume
behavior of kaon masses. (A) The neutral kaon mass, MK 0 , shows no significant finite volume
dependence; L denotes the linear size of the system. (B) The mass-squared difference of the charged
kaon mass, MK C , and MK 0 indicates that MK C is strongly dependent on volume. This finite-volume
dependence is well described by an analytical results [9] (Figures taken from Science 347 1452,
reference [9]. Reprinted with permission from AAAS.)

3 Production Specifics and Performance

Most of our production is done using modest partition sizes, as we found these to
be most efficient for our implementation.
12 S. Krieg

3.1 Performance

Our code shows nice scaling properties on HERMIT and HORNET. For our scaling
analysis below, we used two lattices (Ns D 32 and 48) and several partition sizes up
to 256 nodes (HERMIT). We timed the most time consuming part of the code: the
fermion matrix multiplication. The results are summarized in the following table:

No. of nodes Gflop/node Ns D 32 Gflop/node Ns D 48

1 16.3 15.4
2 16.8 16.0
4 16.5 16.2
8 16.3 16.3
16 16.3 16.3
32 16.8 16.0
64 17.1 16.5
128 19.2 16.5
256 16.3 16.0

Test show that our scaling on HORNET is similarly good - however at a higher
performance of  22 and  21 Gflop/s for the Ns D 32 and Ns D 48 lattices,
respectively.

3.2 Production

Given the nice scaling properties of our code, we were able to run at the sweet spot
for queue throughput, which we found to be located at a job size of 64 nodes. Larger
job sizes proved to have a scheduling probability sufficiently low that benefits in
the runtime due to the larger number of cores were compensated and the overall
production throughput decreased. We, therefore, opted to stay at jobs sizes with 64
nodes.

4 Outlook

We believe we will be able to publish within the year. HERMIT and HORNET have
proved to be essential tools enabling us to achieve this goal.
Thermodynamics with 2 C 1 C 1 Dynamical Quark Flavors 13

5 Publications of the Project

5.1 Peer-Reviewed

[9] Ab initio calculation of the neutron-proton mass difference, Science 347

(2015) 1452–1455
[10] Equation of state, fluctuations and other recent results from LQCD, Proceed-
ings of the 30th Winter Workshop on Nuclear Dynamics (WWND 2014),
J.Phys.Conf.Ser. 535 (2014) 012016

5.2 Other

[11] From quarks to hadrons and back - spectral and bulk phenomena of
strongly interacting matter, Proceedings of the XXVI IUPAP Conference on
Computational Physics (CCP2014), J. Phys. Conf. Ser. 640 (2015) 012053
[12] Recent results on the Equation of State of QCD, Proceedings of the
32nd International Symposium on Lattice Field Theory (Lattice 2014),
PoS(LATTICE2014) 224

References

1. Borsanyi, S., Endrodi, G., Fodor, Z., Katz, S.D., Krieg, S., et al.: The QCD equation of state
and the effects of the charm. PoS LATTICE2011, 201 (2011). [1204.0995]
2. Borsanyi, S., Endrodi, G., Fodor, Z., Jakovac, A., Katz, S.D., et al.: The QCD equation of
state with dynamical quarks. J. High Energy Phys. 1011, 077 (2010). [1007.2580]
3. Borsanyi, S., Fodor, Z., Hoelbling, C., Katz, S.D., Krieg, S., et al.: Full result for the QCD
equation of state with 2+1 flavors Phys. Lett. B730, 99–104 (2014). [1309.5258]
4. Laine, M., Schroder, Y.: Quark mass thresholds in QCD thermodynamics. Phys. Rev. D73
085009 (2006). [hep-ph/0603048]
5. Endrodi, G., Fodor, Z., Katz, S., Szabo, K.: The equation of state at high temperatures from
lattice QCD. PoS LAT2007, 228 (2007). [0710.4197]
6. Borsanyi, S., Endrodi, G., Fodor, Z., Katz, S., Szabo, K.: Precision SU(3) lattice
thermodynamics for a large temperature range. J. High Energy Phys. 1207, 056 (2012).
[1204.6184]
7. Andersen, J.O., Leganger, L.E., Strickland, M., Su, N.: Three-loop HTL QCD
thermodynamics. J. High Energy Phys. 1108, 053 (2011). [1103.2528]
8. Bietenholz, W., Bornyakov, V., Gockeler, M., Horsley, R., Lockhart, W., et al.: Flavour
blindness and patterns of flavour symmetry breaking in lattice simulations of up, down and
strange quarks. Phys. Rev. D84, 054509 (2011). [1102.5300]
9. Borsanyi, S., Durr, S., Fodor, Z., Hoelbling, C., Katz, S., et al.: Ab initio calculation of the
neutron-proton mass difference. Science 347, 1452–1455 (2015). [1406.4088]
14 S. Krieg

10. Wuppertal-Budapest Collaboration, Krieg, S.: Equation of state, fluctuations and other recent
results from LQCD. In: Proceedings of the 30th Winter Workshop on Nuclear Dynamics
(WWND 2014) (2014); J. Phys. Conf. Ser. 535, 012016 (2014).
doi:10.1088/1742-6596/535/1/012016
11. Budapest-Marseille-Wuppertal Collaboration, Wuppertal-Budapest Collaboration, Krieg, S.:
From quarks to hadrons and back - spectral and bulk phenomena of strongly interacting
matter. In: Proceedings of the 26th Conference on Computational Physics (CCP 2014) (2014);
J. Phys. Conf. Ser. 640(1), 012053 (2015). doi:10.1088/1742-6596/640/1/012053
12. Borsányi, S., Fodor, Z., Hoelbling, C., Katz, S.D., Krieg, S., Ratti, C., Szabo, K.K.: Recent
results on the equation of state of QCD. In: Proceedings of the 32nd International Symposium
on Lattice Field Theory (Lattice 2014) (2014); PoS LATTICE2014, 224 (2015)
[arXiv:1410.7917]
Numerical Evaluation of Multi-Loop Feynman
Integrals

Alexander Kurz, Peter Marquard, and Matthias Steinhauser

Abstract The aim of this project is the evaluation of multi-loop Feynman integrals
occurring in perturbative calculations within quantum field theories. The integrals
under consideration enter the relation between the MS and on-shell definition of
heavy quark masses and the anomalous magnetic moment of the muon. Both
quantities are considered at four-loop accuracy. This report covers the period from
May 2014 to April 2015.

1 Introduction

The main aim of modern particle physics is the exploration of the fundamental
interaction between the elementary particles. Insight to this question is obtained by
confronting high-precision calculations performed within the underlying relativistic
quantum field theory with experimental data. The most powerful method to evaluate
quantum corrections is perturbation theory which requires the evaluation of multi-
loop integrals of the form
Z Y 1
dd p1    dd pL ; (1)
i
ki2  m2i

A. Kurz
Deutsches Elektronen-Synchrotron DESY, Platanenallee 6, 15738 Zeuthen, Germany
Institut für Theoretische Teilchenphysik, Karlsruher Institut für Technologie, 76128 Karlsruhe,
Germany
e-mail: [email protected]
P. Marquard
Deutsches Elektronen-Synchrotron DESY, Platanenallee 6, 15738 Zeuthen, Germany
e-mail: [email protected]
M. Steinhauser ()
Institut für Theoretische Teilchenphysik, Karlsruher Institut für Technologie, 76128 Karlsruhe,
Germany
e-mail: [email protected]

© Springer International Publishing Switzerland 2016 15

W.E. Nagel et al. (eds.), High Performance Computing in Science
and Engineering ’15, DOI 10.1007/978-3-319-24633-8_2
16 A. Kurz et al.

where pi and ki are 4-vectors. pi are integration variables and ki are linear
combinations of pi and possible external momenta. Note that the dimension d is
given by d D 4  2 where  serves as regularization parameter which is sent to
zero after the integrations are performed.
In this project a special class of integrals is considered, so-called on-shell
integrals with one external momentum, q, which fulfills the relation q2 D m2 . In
particular we also have for the masses mi D m or mi D 0. Integrals of this type have
been studied in the literature up to three loops (see, e.g., [1]), a systematic study at
four loops (i.e. L D 4) is, however, missing.
Our investigations are driven by the following physical problems which we
would like to address. The first one is concerned with the definition of the heavy
quark masses which appear as fundamental parameters in the underlying Lagrange
density. More precisely, we want to compute the relation between the MS and on-
shell definition with four-loop accuracy within Quantum Chromodynamics (QCD).
For the second physical quantity we consider Quantum Electrodynamics (QED)
as our fundamental theory and evaluate quantum corrections to the anomalous
magnetic moment of the muon, which in the recent years has been measured with
high accuracy.
Calculations within perturbation theory involve several steps which include
the automatic generation of all contributing Feynman diagrams, the translation to
mathematical expressions and the manipulation of the latter such that the physical
quantity is expressed as a linear combination of several thousands, sometimes even
millions of integrals. In a next step the so-called Laporta algorithm [2] is applied
in order to reduce the number of integrals. In our case we end up with about 400
integrals, so-called master integrals, similar to the one in Eq. (1) for L D 4 which
have to computed. In this project we apply numerical methods to compute the master
integrals at the HLRS on the Hermit and Hornet computer cluster.

2 Program Package and Technical Details

The workhorse for the calculations which we are performing at the HLRS is the
program package FIESTA [3–5], which has been developed since 2008 with the
participation of the Institute for Theoretical Particle Physics (TTP) at KIT. FIESTA
stands for Feynman Integral Evaluation by a Sector decomposiTion and applies the
method of sector decomposition [6] to obtain finite expression for the coefficients
of the Laurent series of Eq. (1) in  D .4  d/=2. These finite expressions are multi-
dimensional parameter integrals with in general large integrands of the size of a few
hundred MB up to a GB.
In practice the preparation of the integrand is performed within Mathematica
on the local cluster. The expressions are transferred in form of a data base to the
HLRS where the time-consuming Monte-Carlo integration is performed. FIESTA
uses a simple master slave model for the parallelization, where the integrands are
distributed from the master to the slaves using MPI and each term is integrated using
a single core by the slave.
Numerical Evaluation of Multi-Loop Feynman Integrals 17

16
48 cores
14 96 cores
192 cores
12 384 cores

10
speed-up

0
-3 -2 -1 0 1 2
epsilon order
Fig. 1 Achieved speed-up for the sample integral shown in Fig. 2 needed for our calculation. The
calculations have been performed on the Hornet cluster. The baseline is given by a run with 24
cores

Fig. 2 Sample Feynman diagram appearing in the calculation of the MS—on-shell relation at
four-loop order. Solid and dashed lines denote massive and massless lines, respectively

In Fig. 1 we show a typical speedup behaviour which we observe for the

integrals on the Hornet cluster. On the x axis we show the  order of the integral
corresponding to the diagram in Fig. 2 and the y axis shows the speed-up as
compared to the use of 24 cores. Note that the lower orders of the expansion in
 (i.e. order 1= k with k D 1; 2 and 3) contain only a few quite simple terms and
thus there is no gain from using more cores. Furthermore, their contribution to the
total CPU time for the considered diagram is only marginal. For the higher  terms
( k with k D 0; 1 and 2), however, we find a near optimal speed-up behaviour.
For our calculation we used up to 1024 cores on Hermit and up to 576 cores
on Hornet. For about 20 % of the integrals we used more than 256 cores. In this
way we could respect the CPU time limit of 24 h and at the same time obtain the
required precision.
All integrals were calculated multiple times with different precision to ensure
p
the convergence of the Monte-Carlo integration. We observe the expected 1= N
behaviour in the reduction of the statistical uncertainty where N is the number of
sample point.
18 A. Kurz et al.

3 Heavy Quark Mass Relations to Four Loops

In the Standard Model of particle physics the masses of the quarks are free
parameters and in addition due to renormalization they are also scheme dependent.
Two such renormalization schemes are the MS (modified minimal subtraction) and
the on-shell scheme. Within perturbation theory one can obtain relations between
these two schemes.
To obtain the MS-on-shell relation it is convenient to start with the relations
between bare mass m0 , which is present in the original Lagrange density, and MS
mass m or on-shell mass M

m0 D ZmMS m ; m0 D ZmOS M : (2)

ZmMS and ZmOS denote the corresponding renormalization constants. ZmMS is known to
four loops and can be found in [7–9]. By construction, the ratio of the two equations
in (2) is finite which leads to

m./
zm ./ D ; (3)
M

where  is the renormalization scale. zm depends on ˛s ./ and log.=M/ and has
the following perturbative expansion

X  ˛s ./ n
zm ./ D z.n/
m ./ ; (4)
n0


.0/
with zm D 1. The MS-on-shell relation has been calculated at one-, two-, and
three-loop order in [10–15], respectively. Fermionic four-loop corrections with two
massless insertions have been computed in [16].
To obtain the complete four-loop result for zm ./ one has to calculate ZmOS
to this order. We followed standard techniques to perform the calculation and
finally obtained zm ./ as a linear combination of 386 four-loop integrals. The
simple integrals can be computed using (semi-)analytic methods. However, for
332 integrals FIESTA has been applied as described in the previous section. We
insert the numerical results in our analytic expression and add the uncertainties in
quadrature. The resulting uncertainty, which is interpreted as standard deviation, is
multiplied by five to obtain a conservative error estimate.
Our final result for the four-loop coefficient in the expansion (4) specified to the
three heavy quark of the Standard Model, charm (“nl D 3”), bottom (“nl D 4”) and
top (“nl D 5”) reads [17]
ˇ
ˇ
z.4/
m ˇ D 1744:8 ˙ 21:5  703:48 lOS  122:97 lOS 2
nl D3

 14:234 lOS 3  0:75043 lOS4 ;

Numerical Evaluation of Multi-Loop Feynman Integrals 19

ˇ
ˇ
z.4/
m ˇ D 1267:0 ˙ 21:5  500:23 lOS  83:390 lOS2
nl D4

 9:9563 lOS 3  0:514033 lOS4 ;

ˇ
ˇ
z.4/
m ˇ D 859:96 ˙ 21:5  328:94 lOS  50:856 lOS2
nl D5

 6:4922 lOS 3  0:33203 lOS4 ; (5)

with lOS D ln.2 =M 2 /. We obtain coefficients with an accuracy of 1.2 % for nl D 3,

1.7 % for nl D 4 and 2.5 % for nl D 5, where the given errors stem solely from
the numerical integration within FIESTA. The obtained precision is at the moment
sufficient for phenomenological applications. The obtained results in Eq. (5) are
crucial for the precise extraction of numerical values for the heavy quark masses.
Phenomenological examples are discussed in [17].

4 Anomalous Magnetic Moment of the Muon

At the classical level the leptonic anomalous magnetic moment, a D .g  2/=2, is

predicted to be equal to zero. The deviation from zero is due to quantum corrections
which have been investigated since the 1940s. Nowadays the experimental results
have reached such a high precision [18, 19] that four- and even five-loop correc-
tions [20, 21] are necessary to perform a sensible comparison.
An ongoing project of our working group is the evaluation of four-loop correc-
tions involving closed electron loops to the anomalous magnetic moment of the
muon. A sample Feynman diagram is shown in Fig. 3 for which we will present
preliminary result in the following.

Fig. 3 Sample Feynman

diagram contribution to
.g  2/ of the muon at
four-loop order. Solid and
wiggled lines denote leptons
and photons, respectively. In
this example the closed
fermion loops correspond to
electrons whereas the external
leptons are muons
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The Project Gutenberg eBook of Puvis de
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Title: Puvis de Chavannes

Author: François Crastre

Editor: Henry Roujon

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CHAVANNES ***
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MASTERPIECES
IN COLOUR
EDITED BY – –
M. HENRY ROUJON

PUVIS DE CHAVANNES
(1824–1898)

IN THE SAME SERIES

REYNOLDS RUBENS
VELASQUEZ HOLBEIN
GREUZE BURNE-JONES
TURNER LE BRUN
BOTTICELLI CHARDIN
ROMNEY MILLET
REMBRANDT RAEBURN
BELLINI SARGENT
FRA ANGELICO CONSTABLE
ROSSETTI MEMLING
RAPHAEL FRAGONARD
LEIGHTON DÜRER
HOLMAN HUNT LAWRENCE
TITIAN HOGARTH
MILLAIS WATTEAU
LUINI MURILLO
FRANZ HALS WATTS
CARLO DOLCI INGRES
GAINSBOROUGH COROT
TINTORETTO DELACROIX
VAN DYCK FRA LIPPO LIPPI
DA VINCI PUVIS DE CHAVANNES
WHISTLER MEISSONIER
MONTAGNA

IN PREPARATION

GEROME BOUCHER
VERONESE PERUGINO
VAN EYCK
 PLATE I.—SAINT GENEVIEVE KEEPING
WATCH OVER SLEEPING PARIS. Frontispiece
(In the Panthéon, Paris)

This composition, so great in its simplicity

and so beautiful in execution, is the last work
of the great artist. The model who posed for
the saint watching over the city was Puvis de
Chavannes' own wife. Both he and she died
very shortly after its completion.
 Puvis
de Chavannes
I L L U S T R AT E D W I T H E I G H T
REPRODUCTIONS IN COLOUR

NEW YORK: FREDERICK A. STOKES CO.

COPYRIGHT, 1912, BY
FREDERICK A. STOKES COMPANY
THE·PLIMPTON·PRESS
[W·D·O]
NORWOOD·MASS·U·S·A
 CONTENTS

Page
Introduction 11

The First Years 16

The Glorious Years 31

The Last Years 53

The Landscape Painter 66

 LIST OF ILLUSTRATIONS

Plate
I. Saint Genevieve keeping Watch over sleeping
Paris Frontispiece
In the Panthéon, Paris
Page

II. The Piety of Saint Genevieve 14

In the Panthéon, Paris

III. The Poor Fisherman 24

In the Musée de Luxembourg, Paris

IV. Ludus pro Patria 34

In the Museum, Amiens

V. Repose 40
In the Museum, Amiens

VI. The Sacred Wood dear to the Arts and the

Muses 50
In the Museum, Amiens

VII. Letters, Sciences, and Arts 60

In the Amphitheatre of the Sorbonne
VIII. War 70
In the Museum, Amiens
 INTRODUCTION

G LORY does not dispense her favours to the deserving with an

equal bounty. Painters as well as authors often suffer from the
caprices of the inconstant goddess. While there are some who,
guided by her benevolent hand, attain the pinnacle of fortune at the
first attempt and almost without effort, other artists with a genius
akin to that of Millet live in a state bordering upon penury and die in
destitution. Renown seeks them out later, much too late, and tardy
laurels flower only upon their tomb.
Puvis de Chavannes for a long time fared scarcely better than
these illustrious mendicants of art. He experienced the bitter pangs
of injustice, the hostility of ignorance, the discouragement of finding
himself misunderstood. If he was spared the extreme distress of
Millet, it was solely because he was the more fortunate of the two in
possessing a small private income. But nothing can crush the spirit
of the born artist; neither contempt nor ridicule can hold him back.
Puvis de Chavannes was endowed with a valiant and a tenacious
spirit. Entrenched within the loftiness of his artistic ideal, as within a
tower of bronze, he was steadfastly scornful of critics, affecting not
to hear them; and never would he consent to disarm them by
concessions that in his eyes would have seemed dishonourable. Yet
this rare probity brought its own reward. The great painter attained
the joy of seeing himself at last understood, and not only
understood but admired during his life-time. He must even have
derived an ironic satisfaction from counting among his warmest
adherents certain ones who had formerly been conspicuous as his
most violent detractors.
 PLATE II.—THE PIETY OF SAINT GENEVIEVE
(In the Panthéon, Paris)

In this composition, exceptionally fine in

feeling, Puvis de Chavannes shows how
much importance he attached to landscape,
which was the natural setting of his
paintings, and which he treated with as
much care as his personages themselves.

Today the glory of Puvis de Chavannes shines forth in

uncontested splendour. No one dreams of comparing him with any of
his contemporaries, because his art reveals no kinship with that of
any one of them. He is recognized as the successor and the equal of
the great fresco painters of the Italian Renaissance. Even to these
he owes nothing, having borrowed nothing from them. But he
shares with them his passionate love of truth, his nobility of
inspiration and sincerity of execution. There are no longer
insinuating and derisory shakings of the head in the presence of his
works. One must be devoid of soul in order not to sense their
beauty. Even the ignorant, in the presence of this form of art which
they do not understand, gaze upon it with respectful wonder, as
upon something very great, the content of which they fail to make
out, although they realize its power from the inner emotion they
experience.
"My dear boy," wrote Puvis de Chavannes to one of his pupils,
"direct your soul compass-like, towards some work of beauty; that is
the way to achieve it in its entirety."
It is because he directed his own soul, compass-like, only
towards works of a noble and pure beauty, surrendering himself with
all the ardour of his impetuous and vibrant nature, that Puvis de
Chavannes has taken his place as one of the noblest figures, not
only in contemporary painting, but also in the painting of all times.
 THE FIRST YEARS

Pierre Puvis de Chavannes was born at Lyons, December 14,

1824. His parents were in affluent circumstances and were
connected with one of the old Burgundian families. His father
pursued the vocation of chief engineer of mines, at Lyons. In the
registry of births, in which the new-born child was entered, the
father is designated simply by the name of Marie-Julien-César Puvis.
The honourable title of "de Chavannes," claimed later and with good
right by the family, was confirmed to him by a decree of the Court of
Lyons, bearing date of May 20, 1859.
Young Puvis de Chavannes was sent, first to the Lycée at Lyons,
later to the Lycée Henri IV, at Paris. But nothing either in the boy's
tastes or in his aptitudes gave any hint of his future vocation; he
showed no special inclination for drawing, nor even for art in
general. Son of a mining engineer, he applied himself naturally to the
exact sciences; and he would probably have donned the uniform of a
polytechnic student, had it not been for an illness which the family
looked upon as most unfortunate, but which posterity regards as
providential. The young man was forced to interrupt his studies and
bid good-bye to mathematics. Two years later he took a trip to Italy,
in the company of a young married couple. In true tourist fashion he
made the rounds of museums and churches; he conscientiously
inspected the great masterpieces in which the peninsula abounds;
but, by his own admission, he brought back no real profit from his
travels. They were not, however, entirely futile, since they awakened
in him the desire to become a painter. Upon returning to France he
announced his determination to his family, and having won their
consent, entered the studio of Henri Scheffer, brother of Ary
Scheffer.
Italy, seen too hastily, had taught Puvis de Chavannes nothing:
the studio hardly served him to better purpose. But, through contact
with Henri Scheffer, he acquired a respect not only for art but for the
conception which each one must form of it for himself. The young
neophyte, who was destined in later years to be himself a living
example of fidelity to an ideal, remained forever thankful to the
author of Charlotte Corday for having imbued him with this noble
sentiment. He always retained of him, throughout life, an
affectionate and grateful memory.
Scheffer's paintings, however, were far from satisfying his
personal conception of art. Before very long he left his studio and
betook himself to that of Delacroix. The latter admitted him readily;
but the new pupil was not slow in discovering that here again he
was out of his element. The great romantic painter, although an
admirable artist, was a mediocre instructor. He alone, for that matter,
could risk the violent colour schemes with which he covered his
canvases; his pupils succeeded only in accentuating a debauch of
thick-spread pigments by coupling together tones that cried aloud
from the walls of the studio. The instinct of harmony and of
proportion which was already awakening in Puvis de Chavannes,
revolted against these audacities: he found himself ill at ease in the
midst of this orgy of colour. It was after no such fashion that nature
appeared to his eyes. He had about made up his mind to leave the
studio of Delacroix when the latter, angered by criticisms and piqued
at seeing the attendance falling off, decided to close his doors.
It was at this time that young Puvis entered the studio of
Couture. There again his stay was brief, and we find in his work few
traces of the lessons there received. Once again it was only the
conventional and artificial that were held up as object lessons for
that young soul enamoured of the truth, for those wide-opened eyes
that saw nature precisely as she is, and not under the tinsel glitter of
fantasy under which the studio of the period draped her. It followed
that he learned nothing from that school; nevertheless, he did not
disown it. In the annual Salon Catalogue, Puvis de Chavannes
continued to proclaim himself a pupil of Scheffer and of Couture.
Once again the young painter found himself without a master,
yet still eager to learn and as yet equipped with only a mediocre and
highly defective rudimentary training. Convinced that he would never
obtain the right start in any of the studios of the French capital, he
determined, in company of one of his friends, Beauderon de
Vermeron, to go in search of definite guidance, back to that same
Italy which he had visited the first time with such small profit. This
time he studied all the periods, all the schools, all the methods of
Italian painting; he visited both Rome and Florence; and yet all his
sympathies, as he himself declared, went out instinctively to the
Venetian school which had produced Titian, Tintoretto, and, greatest
of all, Veronese, inimitable prince of fresco and of decoration.
Returning to Paris, Puvis de Chavannes no longer dreamed of
soliciting the guidance of any school; henceforth he was to pursue
his own path, to give heed only to his own temperament, to draw his
inspiration only from nature herself. In the Place Pigalle he hired a
studio, the same which he was destined to occupy for forty-four
years, and which he quitted only two years before his death. Later
on he possessed another, at Neuilly, in which to work upon his larger
compositions, since there would not have been space enough for
them in the Montmartre studio. Whatever the weather, through cold
and through heat, Puvis de Chavannes could be seen, for more than
thirty years, making his way on foot, with long, rapid strides, from
the Place Pigalle to Neuilly or in the reverse direction. This daily
promenade grew to be a necessity; it was the sole recreation of this
painter so enslaved by his art that in a certain sense he might be
called a Benedictine of painting.
In 1852, the date when his real career began, Puvis de
Chavannes was twenty-eight years of age. He was at this time a
handsome young fellow, tall of stature and large of frame, quick-
witted, jovial and enthusiastic, and combining the whole-souled
simplicity of the artist with the polished manners of a man of the
world, inherited from his father. Many people conceive of Puvis de
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