SIMULATION OF IRRADIATION PROCESSES

LECTURE 2

JORGE KOHANOFF

UNIVERSIDAD POLITECNICA DE MADRID

SPAIN
 CONTENTS

• The electronic regime: electronic stopping

• Molecular Dynamics with electronic excitation

• Langevin dynamics
• Core-shell model

• Review of Quantum Mechanics

• DFT and TD-DFT

• Calculation of electronic stopping

 IRRADIATION:
A MULTI-SCALE PHENOMENON
• Physical stage (~fs to ns)
• Ionization: secondary electrons and holes. Excitations. Modified MD
QM simulations
• Electron, hole and excitation transport: elastic and inelastic.
• Electron capture, impact ionization, recombination, …

• Chemical stage (~ps to ms)

• Bond breaking and formation Molecular Dynamics
• Heating, diffusion
• Damage

• Biological/engineering scale (~ns to hours/days-years)

• Functional and structural modifications, phase transformations.
• Failure: death, fracture, explosion. Monte Carlo
Continuum dynamics
 MODELLING RADIATION CASCADES:
STOPPING POWER
• Stopping power: energy deposited per unit length (S=dE/dx)

• Nuclear (billards): dominates at low energies

• Electronic:
• Metals: for v®0, S ~ v (e-h pairs). Decreases like v-2 for large v (Bethe)
• Insulators: threshold due to band gap vth» 0.1-0.2 a.u.

electronic

nuclear

Schiefermuller et al., Phys. Rev. A 48, 4467 (1993)

Cabrera-Trujillo et al., Phys. Rev. Lett. 84, 5300 (2000)
ELECTRONIC STOPPING TABLES USED BY
SRIM/TRIM
H THROUGH AL (WWW.SRIM.ORG)

How can we simulate a dynamics with electronic friction?

 CHALLENGES FOR CLASSICAL FF
• Classical force fields generally do not include:

• Friction forces due to energy transfer to electrons

• Solved with Langevin dynamics (Caro-Victoria)

• Modification of the potential due to electronic excitation

• Heat transfer to electrons

• Metals: Transported rapidly away. TTM-MD (Duffy)

• Heat transferred from electrons to the host lattice

 MODELLING RADIATION CASCADES
WITH ELECTRONIC FRICTION
• Modify classical Molecular Dynamics simulations to include electronic
excitation and phonon emission in an ad hoc way.
o Langevin dynamics for atoms:

o Caro & Victoria (1989): 𝛾 related to electronic stopping power (S). Random
force represents decay of electronic excitations into phonons.

o Coupled to diffusion equation for the electronic temperature Te (TTM-MD):

D. M. Duffy and A. M. Rutherford, JPCM 19, 016207 (2007)

 SELF-IRRADIATION OF FE (PKA)
Zarkadoula, Daraszewicz, Duffy, Seaton, Todorov, Nordlund, Dove, and
Trachenko, JPCM 26, 085401 (2014)

Radiation cascade via classical MD supplemented with electronic friction

and random (e-ph) forces (Langevin dynamics), 200 keV Fe ion

500 million atoms !

 CHALLENGES FOR CLASSICAL FF
• Classical force fields generally do not include:

• Friction forces due to energy transfer to electrons

• Solved with Langevin dynamics (Caro-Victoria)

• Modification of the potential due to electronic excitation

• Solved with Te-dependent force fields (Duffy)

• Heat transfer to electrons

• Metals: Transported rapidly away. TTM-MD (Duffy)

• Heat transferred from electrons to the host lattice

• Far from the excitation region in metals
 FORCE FIELDS WITH
ELECTRONIC EXCITATION (METALS)
• Force-fields are generally independent of electronic excitation, but we
know that this is not correct, as electronic excitation weakens
chemical bonds (cold melting by laser irradiation – laser ablation).

o Te-dependent potentials

W: S. Khashkouri, D. Alfè, and D. M. Duffy, Phys. Rev. B 78, 224304 (2008)

Si: R. Darkins, Pui-Wai Ma, S. T. Murphy, and D. M. Duffy, Phys. Rev. B 98, 024304
(2018)

Ø Modify the parameters of existing models, like EAM or Tersoff.

Ø Introduces Te-dependent forces (Energy conservation)

o Te-dependent electronic heat capacity (Ce) in the diffusion equation

S. Khara, S. T. Murphy, S. L. Darasziewicz, and D. M. Duffy, JPCM 28, 395201 (2016).
 CHALLENGES FOR CLASSICAL FF
• Classical force fields generally do not include:

• Friction forces due to energy transfer to electrons

• Solved with Langevin dynamics (Caro-Victoria)

• Modification of the potential due to electronic excitation

• Solved with Te-dependent force fields (Duffy)

• Heat transfer to electrons

• Metals: Transported rapidly away. TTM-MD (Duffy)
• Remains localized in insulators (open challenge)

• Heat transferred from electrons to the host lattice

• Far from the excitation region in metals
• Locally in insulators
 MODELLING RADIATION CASCADES
IN INSULATORS
• Localized electronic excitations are probably not captured by an
electronic temperature field (Te)
• Electronic excitations via harmonic oscillator (Bohr, Sigmund 1986).
o 1-D tests (Jack Carton, MSci thesis QUB, 2019)

Stopping power:
Energy deposited
as a function of
projectile’s velocity
 CORE-SHELL MODEL
• Dick & Overhauser (1958):
• Atoms are represented by an ionic core and an “electronic” shell.
• Core and shell for the same atom interact via a harmonic spring.
• Core-core, shell-shell, and core-shell (for different atoms) interact
electrostatically.
• Shells also interact via Buckingham potential (repulsion +VDW)

• M. J. Sangster and M. Dixon (1976): Model for NaCl ionic crystal.

• P. J. Mitchell and D. Fincham (1993): Introduce “fictitious” shell dynamics

• Can the core-shell model be used to account for electronic

excitation and hence compute electronic stopping power?
STOPPING OF PROTONS IN LiF

Core-shell model vs PSTAR data

 STOPPING OF PROTONS IN LiF
RELAXATION OF THE EXCITATION

The core-shell model, due to explicit “electron-electron” interaction treated

beyond mean-field, can describe the relaxation of the excitation.
 IRRADIATION:
A MULTI-SCALE PHENOMENON
• Physical stage (~fs to ns)
• Ionization: secondary electrons and holes. Excitations. Modified MD
QM simulations
• Electron, hole and excitation transport: elastic and inelastic.
• Electron capture, impact ionization, recombination, …

• Chemical stage (~ps to ms)

• Bond breaking and formation Molecular Dynamics
• Heating, diffusion
• Damage

• Biological/engineering scale (~ns to hours/days-years)

• Functional and structural modifications, phase transformations.
• Failure: death, fracture, explosion. Monte Carlo
Continuum dynamics
 THE PHYSICAL STAGE

projectile r(r,t) r(r,t’)

r(r,t) r(r,t’)
r(r,t’’)
r(r,t=0)
V*(r,t) V*(r,t)
V*(r,t’) V*(r,t’)
V(r,t’’)

Electronic excitation Electronic (heat) transport Phonon emission

and ionisation

Inelastic electron transport

Non-adiabatic dynamics: TDDFT, Ehrenfest and beyond

 QUANTUM MECHANICS:
A REMINDER
¢ Particles are represented by a wave function Y(x,t), which is interpreted
as a probability amplitude.
¢ |Y(x,t)|2 is the probability of finding the particle at point x in space, at
time t.
¢ The time evolution of the wave function is governed by the
Schrödinger equation:
¶Y ( x, t ) ˆ
i! = H Y ( x, t )
¶t
2
pˆ
¢ Ĥ is the Hamiltonian operator, Hˆ = + V ( x)
2m
(Energy) constructed by replacing the momentum with the differential
operator:
¶
pˆ = -i ! or p̂ = -i!Ñ
¶x
according to the correspondence principle (Bohr)
 QUANTUM MECHANICS:
A REMINDER

¢ If the Hamiltonian does not depend explicitly on time, we can

separate space and time variables in the time-dependent
Schrödinger equation, so that the solution is written:

Y ( x, t ) = F ( x) exp(-iEt / ! )
¢ where the spatial part F(x) is the solution of the time-independent
Schrödinger equation:

ˆ æ ! 2
ö
ç
H F ( x) = ç - Ñ + V ( x) ÷÷F ( x) = E F ( x)
2

è 2m ø

¢ This is a Sturm-Liouville (or eigenvalue) equation. The solutions F(x)

are called eigenfunctions, and the allowed values of E are called
eigenvalues. Not every value of E is allowed. Only those for which
"
the wave function is normalizable (∫!" Φ(𝑥) # 𝑑𝑥 = 1)
 THE HYDROGEN ATOM
¢ For hydrogeniod atoms (nucleus +Z, 1 electron) we have

æ ! 2 2 Ze 2 ö
çç - Ñ - ÷÷F (r ) = E F (r )
è 2m r ø
¢ Writing the Laplacian in spherical polar coordinates (x=r sinq
sinj, y=r sinq cosj, z=rcosq), and separating radial and angular
variables:
F (r ) = Rnl (r ) Yl (q , j )
m

¢ Where Ylm(q,j) are spherical harmonics, and Rnl(r) are the

solutions of the ordinary differential equation:

1 d æ 2 dRnl (r ) ö é 2m æ Ze 2 ö l (l + 1) ù
2 çr ÷ + ê 2 çç Enl + ÷÷ - 2 ú Rnl (r ) = 0
r dr è dr ø ë ! è r ø r û
 THE HYDROGEN ATOM
l
æ r ö - r /( na0 ) 2l +1
Rnl (r ) µ çç ÷÷ e Ln +l (r /(na0 ) )
è na0 ø

¢ Quantum numbers:
¢ Principal (n=1,2,3 …)
¢ Orbital (l=0(s), 1(p), 2(d), 3(f), …)
¢ Magnetic (m=0,±1, … , ±l)

¢ Visualization: http://www.falstad.com/qmatom/

1s 2s 2px 2py 2pz

 THE HELIUM ATOM: SPIN ORBITALS
¢ He: one nucleus (2 p+ and 2 n) and 2 electrons.

æ ! 2 2 2e 2 ! 2 2 2e 2 e 2 ö
ç- ÷F (r1 , r2 ) = E F (r1 , r2 )
ç 2m Ñ1 - r - 2m Ñ 2 - r + r - r ÷
è 1 2 1 2 ø
¢ Spin: Electrons have an additional, purely quantum property, called
spin. It is an intrinsic angular momentum that can take only two
values: ±1/2. The spin part of the wave function is denoted by a (b).

Fa (r ) = F (r )a ; F b (r ) = F (r ) b

¢ These are called spin orbitals. The He atom can accommodate two
electrons, one with spin 1/2 and another with spin -1/2 in the same
spatial orbital.
 THE HELIUM ATOM: CORRELATION
¢ In the absence of Coulomb repulsion (term in e2/r), two electrons with
opposite spin can be in the same spatial orbital, and there is a finite
probability of being in the same place.

¢ Correlation: In reality, they do not like to be close to each other

precisely due to the Coulomb repulsion. They will try and avoid each
other, moving in a correlated way. Typical e-e distance is 1 a.u.

¢ Energy: Introducing correlation decreases the energy because now

the two electrons cannot be too close. This is called the correlation
energy.
 THE HELIUM ATOM: EXCHANGE
¢ Exchange: Two electrons with the same spin (a or b) cannot be in
the same spatial orbital. The probability distribution for two
indistinguishable particles should be invariant under particle
exchange, i.e. r1 « r2. 2 2
F (r1 , r2 ) = F (r2 , r1 )

¢ Antisymmetry: For half-integer spin particles like electrons (fermions

in general), the wave function must change sign under particle
exchange. This is called an antisymmetric wave function:

F (r1 , r2 ) = -F (r2 , r1 )
¢ Slater determinants: provides a simple way of constructing an
antisymmetric wave function using one-electron orbitals:

1
F (r1 , r2 ) = (F1 (r1 )F 2 (r2 ) - F1 (r2 )F 2 (r1 ) )
2
BEYOND HELIUM: ATOMIC STRUCTURE
¢ Li atom: Since two electrons with the same spin cannot be in the
same spatial orbital, a third electron should go into a different
orbital, of higher energy.
¢ Which one? The one obtained solving the atomic Schrödinger
equation (similar to the one for the H atom), which has spherical
symmetry. Atomic energy levels are classified according to principal
and orbital quantum numbers:

1s, 2s, 2p, 3s, 3p, 3d, 4s, 4p, 4d, 4f, etc.
¢ The wave functions are called atomic orbitals (AOs)
¢ Degeneracy: g(l)=2l+1 is the number of states with same energy
s corresponds to l=0, hence g(0)=1
p corresponds to l=1, hence g(1)=3
d corresponds to l=2, hence g(2)=5
 ATOMIC STRUCTURE
¢ Aufbau principle: Electrons will fill the lowest-energy AOs
available.

¢ Examples:
Li: 1s22s1 Be: 1s22s2 B: 1s22s22p1 C:1s22s22p2
O: 1s22s22p4 Ne: 1s22s22p6 Na: 1s22s22p63s1 Si: [Ne]3s23p2
 ATOMIC STRUCTURE: SPIN
¢ Hund’s rule: For degenerate levels (p,d,…), all AOs must have
one electron before they start taking a second one with opposite
spin.

¢ Magnetism: it’s originated in unpairing of spins.

 QUANTUM MECHANICS:
THE HYDROGEN MOLECULE
¢ H2+: How do molecules form? Electrons provide the glue!

+ +

+ +

+ +

¢ What happens to H2+ when the two protons separate (dissociation)?

+ +
 THE HYDROGEN MOLECULE:
MOLECULAR ORBITALS
¢ H2: A second electron added to H2+ will generally sit in the same
spatial molecular orbital (MO) with opposite spin (bonding).

Eab
Eat
EH-L

Eb

¢ A second MO can be constructed with the same atomic orbitals but

combined out-of-phase (antibonding). This has a node between the
two atoms, has a larger energy, and is thus empty. The energy
difference is called the HOMO-LUMO gap (EH-L).
¢ Visualization: http://www.falstad.com/qmmo/
FROM ATOMS TO MOLECULES AND SOLIDS
¢ HN: We can now construct a chain of hydrogen atoms, each one
contributing an electron. Each additional atom will produce a new
molecular orbital (MO).

¢ Which MOs are occupied or empty depends on the number of

electrons per atom. In the case of hydrogen - or one active-electron
atoms (e.g. Na, K) – if N is even, the lowest N/2 are doubly
occupied. If N is odd, the lowest (N-1)/2 are doubly occupied, and
state (N+1)/2 is singly occupied.
FROM ATOMS TO SOLIDS: ENERGY BANDS
¢ Large N: The energies of the MOs obtained by combining AOs of
several neighbouring atoms become increasingly closer to each
other, eventually forming a dense energy band.

¢ The part of the band that is occupied or empty depends on the

number of electrons per atom.
¢ 1 electron/atom: half band occupied (metal)
¢ 2 electrons/atom: completely filled band (insulator)
 FORMATION OF ENERGY BANDS
¢ By reducing the interatomic distance (r), the MOs develop into
energy bands.

¢ Core states: are localised close to the nuclei, not overlapping with states
of neighbouring atoms. The deepest ones form a degenerate manifold of
AOs. Higher-energy ones (semi-core) may form a narrow band.
¢ Valence states: AOs or neighbouring atoms overlap and combine to form
extended states delocalised over all the atoms. Nodes are needed to
maintain orthogonality (Pauli). This removes the degeneracy of AOs,
states split and form bands. The band width increases for small r.
 VALENCE AND CONDUCTION BANDS
¢ First and Second row (C, Si, Al): atoms have s and p valence
electrons.

¢ Large a: s states combine amongst themselves and form an s-band.

Same with p.
¢ Intermediate a: s and p states hybridise forming an sp-band.
¢ Small a: sp-bands split into valence and conduction bands. A Band gap
is formed that increases for decreasing a. Like HOMO-LUMO gap.
¢ Transition metals (sd or spd) : similar but including also a d-band.
 MOLECULAR SIMULATION:
ATOMS INTERACTING VIA EMPIRICAL POTENTIALS

• POTENTIAL FUNCTION (CLASSICAL FORCE-FIELDS)

1 N 1 N
V = å V2 ( R I - R J ) + å V3 ( R I - R J , R J - R K , q IJK ) + ...
2! I ¹ J =1 3! I ¹ J ¹ K =1

Two-body potential Three-body potential

Bond stretching Bond bending
— TORSIONS
— NON-BONDING INTERACTIONS (REPULSION-DISPERSION)
— ELECTROSTATICS FOR IONIC SYSTEMS
— MANY-BODY (EMBEDDED ATOM) POTENTIALS FOR METALS

IS IT POSSIBLE TO CONSTRUCT NON-EMPIRICAL INTERATOMIC POTENTIALS?

YES, BUT ELECTRONS SHOULD BE INTRODUCED VIA QUANTUM MECHANICS

 OUR PROBLEM:
NUCLEI AND ELECTRONS INTERACTING VIA COULOMB FORCES

• HAMILTONIAN OF THE UNIVERSE

H = Tn + Vnn + Te + Vee + Vne

!2 P
1 2
Tn = -
2
å
I =1 M
ÑI
I

e2 P P
ZI ZJ
Vnn =
2
åå
I =1 J ¹ I | R I - R J |

!2 N 2 e2 N N
1 e2 N P
ZI
Te = - å Ñi Vee = åå
i =1 j ¹ i | ri - r j |
Vne = - åå
2m i =1 2 2 i =1 I =1 | ri - R I |

¢ Time-dependent Schrödinger equation:

¶Y (r, R; t ) r={ri } i=1,...,N
i! = HY (r, R; t ) R={RI } I=1,...,P
¶t
 THE FIRST-PRINCIPLES POTENTIAL
¢ ADIABATIC APPROXIMATION: ELECTRONS FOLLOW NUCEAR MOTION INSTANTANEOUSLY
¢ NUCLEI ARE TREATED CLASSICALLY

¢ “NEWTON”: d 2 R (Ic ) First-principles (quantum)

MI 2
= -Ñ I Ea (R (Ic ) ) Molecular Dynamics
dt

Ñ I Ea (R (Ic ) ) = 0 Geometry optimization

¢ BOTH REQUIRE THE SOLUTION OF THE TIME-INDEPENDENT SCHRÖDINGER EQUATION FOR A

SYSTEM OF N INTERACTING ELECTRONS IN THE EXTERNAL COULOMB FIELD OF THE NUCLEI

he Fa (r; R ( c ) ) = Ea (R ( c ) ) Fa (r; R ( c ) )

ELECTRONIC STRUCTURE
A QUANTUM MANY-BODY PROBLEM
 WAVEFUNCTION APPROACHES:
HARTREE-FOCK
• HARTREE-FOCK (EXCHANGE ONLY): SLATER DETERMINANT

j1 (r1 ) j1 (r2 ) $ j1 (rN )

1 j 2 (r1 ) j 2 (r2 ) $ j 2 (rN )
Fa (r, R ) = SD{j n (r j )} =
N! " " # "
j N (r1 ) j N (r2 ) ! j N (rN )
Self-interaction free, no correlation

• HARTREE-FOCK EQUATIONS:
é !2 2 N r j (r ' ) N j *j (r ' ; R )j n (r ' ; R ) ù
ê- Ñ + Vext (r; R ) + å ò dr '-å ò dr 'ú j n (r; R ) =
êë 2m j =1 | r - r ' | j =1 | r - r'| úû
N
Direct Coulomb Exchange ål
j =1
nj (R ) j j (r; R )
DENSITY FUNCTIONAL THEORY (DFT)
KOHN-SHAM EQUATIONS (1965)
• KOHN-SHAM EQUATIONS:

é !2 2 ù KS
ê - Ñ + VKS [ r ](r ) ú j n (r ) = e n j n (r )
KS

ë 2m û
N r
r KS (r ) = r (r ) = å j (r )
2
KS r’
n
n =1

𝜌(𝐫& )
𝑉!" 𝜌 𝐫 = 𝑉#$% 𝐫 +& 𝑑𝐫& + 𝜇'( [𝜌](𝐫)
𝐫 − 𝐫′
Nucleus- electron-electron electron-electron Exchange
electrón classical quantum and
Correlation

• KS IS A PARTIAL DIFFERENTIAL EQUATION (PDE).

• THE KOHN-SHAM POTENTIAL DEPENDES ON THE DENSITY, WHICH IS
CONSTRUCTED WITH THE SOLUTIONS OF THE KOHN-SHAM EQUATIONS.
THEREFORE, THE PDE MUST BE SOLVED SELF-CONSISTENTLY.
 TIME-DEPENDENT DFT AND KOHN-SHAM
• DFT IS A GROUND STATE THEORY. DOES NOT CONTAIN ELECTRONIC EXCITATIONS.
NEED TO INTRODUCE TIME-DEPENDENT DFT (TD-DFT).

• TIME-DEPENDENT KOHN-SHAM EQUATIONS ALLOW FOR ELECTRONIC EXCITATION:

𝜕𝜑! (𝒓, 𝑡) ∇"

𝑖ℏ = − + 𝑣#$ [𝜌](𝒓, 𝑡) 𝜑! (𝒓, 𝑡)
𝜕𝑡 2

• WHERE THE EFFECTIVE POTENTIAL IS:

𝜌(𝒓( , 𝑡) (
𝑣#$ 𝜌 𝒓, 𝑡 = 𝑣%&' 𝜌 𝒓, 𝑡 + 3 𝑑𝒓 + 𝑣)* 𝜌 𝒓, 𝑡
𝒓 − 𝒓′
• AND THE DENSITY IS:
-
𝜌 𝒓, 𝑡 = 6 𝜑! (𝒓, 𝑡) "

!+,

• WITH THE INITIAL CONDITION (GENERALLY DIFFERENT FROM GS WAVE FUNCTIONS):

𝜑! 𝒓, 𝑡. = 𝜑!. 𝒓
 TIME-DEPENDENT ELECTRONIC PHENOMENA
(CARSTEN ULLRICH, TDDFT: CONCEPTS AND APPLICATIONS, OUP, 2012)

• A SYSTEM IS INITIALLY IN ITS GROUND STATE. AT SOME TIME WE ACT ON

IT WITH AN EXTERNAL PERTURBATION. THIS CAN BE SHORT, E.G. A FS
LASER PULSE OR A COLLISION WITH A SWIFT ION (STOPPING), OR IT CAN
BE STEADY, SUCH AS A CONTINUOUS LASER FIELD. WE LOOK AT THE
DYNAMICAL RESPONSE TO THE PERTURBATION.

Real-time

Linear
response
DYNAMICS WITH EXCITED ELECTRONS
• First-principles molecular dynamics (Born-Oppenheimer or Car-
Parrinello) treats the electronic system as a “slave” of the nuclear
configuration. There is no “true” electronic dynamics, and hence no
electronic excitations

• Time-dependent DFT (TDDFT) introduces electronic excitations via the

time-dependent Kohn-sham equations:

• The timescale of the electronic motion is much shorter than that of the
nuclear motion (by a factor > 1000). Therefore, real-time TDDFT
simulations are limited to less than 1 ps.
 ELECTRON-NUCLEAR DYNAMICS
• In principle this requires non-adiabatic quantum dynamics:
o Excited electrons
o Electron-phonon interactions

• Ehrenfest dynamics:

• TDDFT-Ehrenfest (Artacho et al): limited to ~500 atoms and 1 ps

• TB-Ehrenfest (Race et al): limited to ~20,000 atoms and weak
excitations (band width)

• Ehrenfest is a mean-field theory. No collisions; No spontaneous

phonon emission; No electron-electron or electron-phonon equilibration.
 FIRST-PRINCIPLES MOLECULAR DYNAMICS:
EXCESS ELECTRON IN CEMENT

• ELECTRON DYNAMICS IS SLAVE TO THE NUCLEAR MOTION

 ELECTRONIC STOPPING VIA TDDFT
• Electronic stopping in LiF (Eg= ~ 13 ev) –[Core-shell]
• Threshold: v=0.1 a.U. (Exp) or v=0.2 a.U. (Theory)

M. Draxler et al., Phys. Rev. Lett. 95, 113201 (2005)

M. Pruneda et al., Phys. Rev. Lett. 99, 235501 (2007)
 ELECTRONIC STOPPING OF
PROTONS IN AL

A. Correa, J. Kohanoff, E. Artacho, D. Sanchez-Portal

and A. Caro, Phys. Rev. Lett. 108, 213201 (2012)
 ELECTRONIC STOPPING OF
PROTONS IN CU
• ELECTRONIC DENSITY DIFFERENCE RELATIVE TO THE GROUND STATE
 ELECTRONIC STOPPING OF
PROTONS AND 𝛼-PARTICLES IN AU

M. A. Zeb, J. Kohanoff, D. Sanchez-Portal, A. Arnau, I. Juaristi, and E. Artacho, PRL 108, 225504 (2012).
 SELF-IRRADIATION OF NI (PKA)
Ullah, Artacho and Correa, Phys. Rev. Lett. 121, 116401 (2018)

• Core electrons of the projectile are important at higher energies

• Ab initio vs SRIM: SRIM for heavy projectiles is based on scaling
SELF-IRRADIATION OF FE (PKA)

• Remnant charge in Fe
atoms closest to the track
• Initial stage of Coulomb
explosion
• A. A. Correa (unpublished)
STOPPING OF PROTONS IN WATER
ESC2RAD (EC-funded, “Travel to Mars”): electronic
stopping in water and biological matter.
270 water molecules

Projectile along x

Initial coordinates in
Circle of r=1.5 Å

Bin Gu, B. Cunningham, D. Muñoz-Santiburcio, F. Da Pieve, E. Artacho, and J. Kohanoff,

J. Chem. Phys. 153, 034113 (2020)
 STOPPING OF PROTONS IN ICE

The electronic excitation remains localized around the trajectory

D. Muñoz-Santiburcio, E. Artacho, and J. Kohanoff (unpublished)