Assignments for Material Investigators

Every student shall be given a set of three assignments every week. Category A is common for all. Find your software in
category B. The topics out of category C shall be given by Supervisor. You must qualify 20 sets of assignments before
submitting thesis. The assessment on the assignments shall be made upon viva/interview or questioning in group meetings.
Taking the assignment (on your diary) and viva shall be responsibility of the student.
Category A Category B Category C
(Basic SSP/DFT concepts) (Software handling) (Research Topic Relevant)
Sr. Topics Sr. Sr.
No. No. ADF BAND/DFTB ReaxFF + NEB No.
A1 Bonding and its types, B1 Functionality (1.1.1 in Functionality Lab manual C1
Electronic Configuration of ADF Manual) (1.1.1 in BAND Manual)
elements

A2 BAND theory in solids, B2 Lab manual Lab manual Input file, structure C2
Density of States, preparation, CIF file,
data handling
A3 Crystal structure and its B3 Input file, structure Input file, structure Choice of basis sets in C3
types, Planes and directions, preparation, CIF file, preparation, CIF file, data ADF
point defects and types, data handling handling
Lattices and basis,
Fundamental types of lattice,
A4 Reciprocal space and Brillion B4 Choice of basis sets Choice of basis sets in ADF Choice of frozen core in C4
Zone, Bloch theorem (video in ADF ADF,
lecture 1, 2, 3) XC- functionals
A5 Integration over Brillion zone B5 Choice of frozen core Choice of frozen core in Choice of Numerical C5
and special points in ADF ADF quality in ADF
XC- functionals Numerical Integration

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 K Space Integration
A6 Quantum Mechanics and B6 Choice of Numerical Choice of Numerical Read this paper C6
Density Functional Theory quality in ADF quality in ADF eReaxFF: A
(helping PDF document #1) Numerical Integration Pseudoclassical
K Space Integration Treatment of Explicit
Electrons within
Reactive Force Field
Simulations
A7 Variational principle, B7 Pre-optimization Spin Polarization + OEP The ReaxFF reactive C7
The many-body Hamiltonian, Relativistic effects force-field:
Born-Oppenheimer Solvation (COSMO) development,
approximation Static Electric and applications
Magnetic Field and future directions
Nuclear Model ENSEMBLES
Density fitting (Zilm fit)
SCF + DIIS scheme
A8 Schrodinger Equation, B8 Logfile: Linear Scaling Nose-Hoover chains C8
Applications in DFT RunType: CREAT, Criterion for dependency NVT ensemble
Symmetry, CORORT, of the basis and fit set
CLSMAT, Nuclear energy gradients
ORTHON, Lattice Gradients
GENPT,
BlockLength,
PTBAS,
CYCLE, Error, Max
Error, Wt (DIIS),
A9 The Hartree-Fock approach B9 Logfile: Geometry Optimization AH and PRH NPT C9
Hamiltonian in terms of POPAN, DEBYE, Convergence ensemble with NHC
density FRAG, NORMAL Numerical Frequencies
TERMINATION,
TOTAL ENERGY,
current energy,
energy change,
constrained gradient

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 max, constrained
gradient rms,
gradient max,
gradient rms, cart.
Step max, cart. Step
rms
A10 Exchange and correlations: B10 Logfile: Graph plotting, ORIGIN FF OPTIMIZER: C10
LDA and GGA F, T, AMETS, POPUL, software FRAMEWORK FOR
approximations Bond energy, FORCE FIELD
WARNING: more PARAMETER
iterations needed. OPTIMIZERS
NOT CONVERGED,
A11 Non- B11 Graph plotting, Graph plotting, ORIGIN Force Field file C11
local approximation: hybrid f ORIGIN software software, composition
unctionals Single point calculations
A12 Hohenberg-Kohn theorems, B12 Single point Transition State Search Logfile C12
Kohn-Sham formalism calculations Partial Hessian and
Optimization, Constrained
optimization
A13 General scheme for solving K B13 Output file: MODEL Electron Transport (NEGF) Output file C13
ohn Sham equation PARAMETERS, Properties that could be
GEOMETRY, calculated using BAND
SYMMETRY
electrons, SFO’s,
(Slater-type)
FUNCTIONS (Basics
and fit),
A14 Frozen core approximation, B14 Output file: SCF Logfile: Writing computational C14
Pseudopotentials updates, PRECISION, Tolerance, symmetry details
LINEAR SCALING, detection,
Numerical Confinement of basis
Integration (Fuzzy functions,
Cells), Density Fitting, Radial,
SCF, TOTAL ENERGY, Initial Hessian,

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A15 LCAO, Plane-wave formalism B15 Output file: Electron POINTS, Graph plotting, ORIGIN C15
density at nuclei, CELLS, software
MULLIKEN NUMGRD,
POPULATION, ELSTAT,
HIRESFIELD CHARGE ATMFNC,
ANALYSIS, VORONOI CalcAtomic Properties
CHARGE, MULTIPOLE , PREPAREBAS,
DERIVED CHARGE PREPAREHAM,
ANALYSIS, PREPAREFIT,
density from psi
A16 Tricks for self-consistent B16 Output file: Dipole CHARGE, C16
solution of the Kohn-Sham moment, Quadrupole HIRISH,
system: mixing and moment, BONDING CM5CHARGES,
diagonalization techniques ENERGY, GRADIENTS,
FRAGEMENT ENERGY overlap matrices,
TERMS, SFO
A17 Relativistic effects and DFT B17 POPULATIONS, nuc. grad. el. stat., C17
Electrostatic nuc.grad. kin.,
potential at nuclei, nuc. grad. pulay term
ADF levels nuc. grad. exc.,
Integration over Dell E
A18 Open shell systems and spin B18 Fields and isosurfaces Hubbard Correction C18
polarized DFT
A19 Beyond DFT: TDDFT, GW, B19 Hubbard Correction Out Put file composition C19
chemical methods
A20 Nuts and Bolts of DFT B20 Writing Writing computational C20
calculations (Ch:3 of Book, computational details
Density Functional Theory: A details
practical Approach)

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