Examining real-time time-dependent density functional theory nonequilibrium simulations for the calculation of electronic stopping power

Yost, Dillon C.; Yao, Yi; Kanai, Yosuke

doi:10.1103/PhysRevB.96.115134

Title: Examining real-time time-dependent density functional theory nonequilibrium simulations for the calculation of electronic stopping power

Authors:: Yost, Dillon C.; Yao, Yi; Kanai, Yosuke

Publication Date:: Tue Sep 19 00:00:00 EDT 2017

Sponsoring Org.:: USDOE

OSTI Identifier:: 1392733

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 96 Journal Issue: 11; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Yost, Dillon C., Yao, Yi, and Kanai, Yosuke. Examining real-time time-dependent density functional theory nonequilibrium simulations for the calculation of electronic stopping power.  United States: N. p., 2017. 
Web.  doi:10.1103/PhysRevB.96.115134.

Copy to clipboard


                    Yost, Dillon C., Yao, Yi, & Kanai, Yosuke. Examining real-time time-dependent density functional theory nonequilibrium simulations for the calculation of electronic stopping power.  United States.  https://doi.org/10.1103/PhysRevB.96.115134

Copy to clipboard


                    Yost, Dillon C., Yao, Yi, and Kanai, Yosuke. Tue .  
"Examining real-time time-dependent density functional theory nonequilibrium simulations for the calculation of electronic stopping power".  United States.  https://doi.org/10.1103/PhysRevB.96.115134.

Copy to clipboard


                    
@article{osti_1392733,

  title        = {Examining real-time time-dependent density functional theory nonequilibrium simulations for the calculation of electronic stopping power},

  author       = {Yost, Dillon C. and Yao, Yi and Kanai, Yosuke},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.96.115134},

  journal      = {Physical Review B},

  number       = 11,

  volume       = 96,

  place        = {United States},

  year         = {Tue Sep 19 00:00:00 EDT 2017},

  month        = {Tue Sep 19 00:00:00 EDT 2017}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.96.115134

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 50 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
DOI: 10.1103/PhysRevLett.77.3865

Libxc: A library of exchange and correlation functionals for density functional theory
journal, October 2012

Marques, Miguel A. L.; Oliveira, Micael J. T.; Burnus, Tobias
Computer Physics Communications, Vol. 183, Issue 10
DOI: 10.1016/j.cpc.2012.05.007

Bremsformel f�r Elektronen relativistischer Geschwindigkeit
journal, May 1932

Bethe, H.
Zeitschrift f�r Physik, Vol. 76, Issue 5-6
DOI: 10.1007/BF01342532

Electronic Stopping Power in LiF from First Principles
journal, December 2007

Pruneda, J. M.; Sánchez-Portal, D.; Arnau, A.
Physical Review Letters, Vol. 99, Issue 23
DOI: 10.1103/PhysRevLett.99.235501

Zur Theorie des Durchgangs schneller Korpuskularstrahlen durch Materie
journal, January 1930

Bethe, H.
Annalen der Physik, Vol. 397, Issue 3
DOI: 10.1002/andp.19303970303

Time-dependent local-density approximation in real time
journal, August 1996

Yabana, K.; Bertsch, G. F.
Physical Review B, Vol. 54, Issue 7
DOI: 10.1103/PhysRevB.54.4484

Time-dependent density-functional theory beyond the adiabatic approximation: Insights from a two-electron model system
journal, December 2006

Ullrich, C. A.
The Journal of Chemical Physics, Vol. 125, Issue 23
DOI: 10.1063/1.2406069

Quantum–classical simulations of the electronic stopping force and charge on slow heavy channelling ions in metals
journal, February 2013

Race, C. P.; Mason, D. R.; Foo, M. H. F.
Journal of Physics: Condensed Matter, Vol. 25, Issue 12
DOI: 10.1088/0953-8984/25/12/125501

Accurate atomistic first-principles calculations of electronic stopping
journal, January 2015

Schleife, André; Kanai, Yosuke; Correa, Alfredo A.
Physical Review B, Vol. 91, Issue 1
DOI: 10.1103/PhysRevB.91.014306

Ab initio electronic stopping power of protons in bulk materials
journal, January 2016

Shukri, Abdullah Atef; Bruneval, Fabien; Reining, Lucia
Physical Review B, Vol. 93, Issue 3
DOI: 10.1103/PhysRevB.93.035128

Time-Dependent Density-Functional Theory
book, December 2011

Ullrich, Carsten A.
DOI: 10.1093/acprof:oso/9780199563029.001.0001

Simulation of high-energy ion collisions with graphene fragments
journal, June 2012

Bubin, Sergiy; Wang, Bin; Pantelides, Sokrates
Physical Review B, Vol. 85, Issue 23
DOI: 10.1103/PhysRevB.85.235435

Electronic stopping power in a narrow band gap semiconductor from first principles
journal, March 2015

Ullah, Rafi; Corsetti, Fabiano; Sánchez-Portal, Daniel
Physical Review B, Vol. 91, Issue 12
DOI: 10.1103/PhysRevB.91.125203

A grid-based Bader analysis algorithm without lattice bias
journal, January 2009

Tang, W.; Sanville, E.; Henkelman, G.
Journal of Physics: Condensed Matter, Vol. 21, Issue 8
DOI: 10.1088/0953-8984/21/8/084204

Radiation effects on electronic devices in space
journal, January 2005

Duzellier, Sophie
Aerospace Science and Technology, Vol. 9, Issue 1
DOI: 10.1016/j.ast.2004.08.006

Optimally smooth norm-conserving pseudopotentials
journal, December 1985

Vanderbilt, David
Physical Review B, Vol. 32, Issue 12
DOI: 10.1103/PhysRevB.32.8412

Periodic boundary conditions in ab initio calculations
journal, February 1995

Makov, G.; Payne, M. C.
Physical Review B, Vol. 51, Issue 7
DOI: 10.1103/PhysRevB.51.4014

XLII. Ionization by moving electrified particles
journal, April 1912

Thomson, J. J.
The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 23, Issue 136
DOI: 10.1080/14786440408637241

Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations
journal, December 2012

Schleife, André; Draeger, Erik W.; Kanai, Yosuke
The Journal of Chemical Physics, Vol. 137, Issue 22
DOI: 10.1063/1.4758792

Electronic stopping of protons for lithium in the dielectric formulation obtained from first-principles calculations
journal, August 1999

Mathar, Richard J.; Sabin, John R.; Trickey, S. B.
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 155, Issue 3
DOI: 10.1016/S0168-583X(99)00295-5

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006

Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes
Computational Materials Science, Vol. 36, Issue 3
DOI: 10.1016/j.commatsci.2005.04.010

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980

Krishnan, R.; Binkley, J. S.; Seeger, R.
The Journal of Chemical Physics, Vol. 72, Issue 1
DOI: 10.1063/1.438955

Electronic stopping power of H and He in Al and LiF from first principles
journal, May 2013

Zeb, M. Ahsan; Kohanoff, J.; Sánchez-Portal, D.
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 303
DOI: 10.1016/j.nimb.2012.12.022

Excited states dynamics in time-dependent density functional theory
journal, February 2004

Castro, A.; Marques, M. A. L.; Alonso, J. A.
The European Physical Journal D - Atomic, Molecular and Optical Physics, Vol. 28, Issue 2
DOI: 10.1140/epjd/e2003-00306-3

Electronic Stopping Power in Gold: The Role of $d$ Electrons and the $H / He$ Anomaly
journal, May 2012

Zeb, M. Ahsan; Kohanoff, J.; Sánchez-Portal, D.
Physical Review Letters, Vol. 108, Issue 22
DOI: 10.1103/PhysRevLett.108.225504

Cosmic ray induced failures in high power semiconductor devices
journal, October 1997

Zeller, H. R.
Microelectronics Reliability, Vol. 37, Issue 10-11
DOI: 10.1016/S0026-2714(97)00146-7

Perspective: Fundamental aspects of time-dependent density functional theory
journal, June 2016

Maitra, Neepa T.
The Journal of Chemical Physics, Vol. 144, Issue 22
DOI: 10.1063/1.4953039

Comparison of electronic energy loss in graphene and BN sheet by means of time-dependent density functional theory
journal, December 2014

Zhao, Shijun; Kang, Wei; Xue, Jianming
Journal of Physics: Condensed Matter, Vol. 27, Issue 2
DOI: 10.1088/0953-8984/27/2/025401

XC. A theory of the absorption and scattering of the α rays
journal, June 1912

Darwin, C. G.
The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 23, Issue 138
DOI: 10.1080/14786440608637291

Electronic stopping for protons and $α$ particles from first-principles electron dynamics: The case of silicon carbide
journal, September 2016

Yost, Dillon C.; Kanai, Yosuke
Physical Review B, Vol. 94, Issue 11
DOI: 10.1103/PhysRevB.94.115107

Dynamical Effects in the Interaction of Ion Beams with Solids
journal, March 2008

Hatcher, Ryan; Beck, Matthew; Tackett, Alan
Physical Review Letters, Vol. 100, Issue 10
DOI: 10.1103/PhysRevLett.100.103201

Electronic stopping power from first-principles calculations with account for core electron excitations and projectile ionization
journal, January 2014

Ojanperä, Ari; Krasheninnikov, Arkady V.; Puska, Martti
Physical Review B, Vol. 89, Issue 3
DOI: 10.1103/PhysRevB.89.035120

Electronic band structure effects in the stopping of protons in copper
journal, October 2016

Quashie, Edwin E.; Saha, Bidhan C.; Correa, Alfredo A.
Physical Review B, Vol. 94, Issue 15
DOI: 10.1103/PhysRevB.94.155403

Non-adiabatic quantum molecular dynamics: General formalism and case study H 2 + in strong laser fields
journal, July 2003

Kunert, T.; Schmidt, R.
The European Physical Journal D - Atomic, Molecular and Optical Physics, Vol. 25, Issue 1
DOI: 10.1140/epjd/e2003-00086-8

Including nonlocality in the exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids
journal, November 2007

Nazarov, V. U.; Pitarke, J. M.; Takada, Y.
Physical Review B, Vol. 76, Issue 20
DOI: 10.1103/PhysRevB.76.205103

Ion beam cancer therapy: Fundamental aspects of the problem
journal, April 2008

Obolensky, O. I.; Surdutovich, E.; Pshenichnov, I.
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 266, Issue 8
DOI: 10.1016/j.nimb.2007.11.054

Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
journal, June 1999

Fuchs, Martin; Scheffler, Matthias
Computer Physics Communications, Vol. 119, Issue 1
DOI: 10.1016/S0010-4655(98)00201-X

LXXIX. The scattering of α and β particles by matter and the structure of the atom
journal, May 1911

Rutherford, E.
The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 21, Issue 125
DOI: 10.1080/14786440508637080

Density-Functional Theory for Time-Dependent Systems
journal, March 1984

Runge, Erich; Gross, E. K. U.
Physical Review Letters, Vol. 52, Issue 12
DOI: 10.1103/PhysRevLett.52.997

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

Adamo, Carlo; Barone, Vincenzo
The Journal of Chemical Physics, Vol. 110, Issue 13
DOI: 10.1063/1.478522

Electronic stopping power in liquid water for protons and α particles from first principles
journal, July 2016

Reeves, Kyle G.; Yao, Yi; Kanai, Yosuke
Physical Review B, Vol. 94, Issue 4
DOI: 10.1103/PhysRevB.94.041108

Effect of semicore orbitals on the electronic band gaps of Si, Ge, and GaAs within the GW approximation
journal, March 2004

Tiago, Murilo L.; Ismail-Beigi, Sohrab; Louie, Steven G.
Physical Review B, Vol. 69, Issue 12
DOI: 10.1103/PhysRevB.69.125212

Separable dual-space Gaussian pseudopotentials
journal, July 1996

Goedecker, S.; Teter, M.; Hutter, J.
Physical Review B, Vol. 54, Issue 3
DOI: 10.1103/PhysRevB.54.1703

Three-Dimensional Proton Beam Writing of Optically Active Coherent Vacancy Spins in Silicon Carbide
journal, April 2017

Kraus, H.; Simin, D.; Kasper, C.
Nano Letters, Vol. 17, Issue 5
DOI: 10.1021/acs.nanolett.6b05395

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
journal, July 2010

Guidon, Manuel; Hutter, Jürg; VandeVondele, Joost
Journal of Chemical Theory and Computation, Vol. 6, Issue 8
DOI: 10.1021/ct1002225

Adiabatic Approximation in Nonperturbative Time-Dependent Density-Functional Theory
journal, April 2008

Thiele, M.; Gross, E. K. U.; Kümmel, S.
Physical Review Letters, Vol. 100, Issue 15
DOI: 10.1103/PhysRevLett.100.153004

Strategies to improve radiotherapy with targeted drugs
journal, March 2011

Begg, Adrian C.; Stewart, Fiona A.; Vens, Conchita
Nature Reviews Cancer, Vol. 11, Issue 4
DOI: 10.1038/nrc3007

Resonant Photoemission in Barium and Cerium
journal, July 1980

Zangwill, A.; Soven, Paul
Physical Review Letters, Vol. 45, Issue 3
DOI: 10.1103/PhysRevLett.45.204

Electronic excitation in an ${Ar}^{7 +}$ ion traversing a graphene sheet: Molecular dynamics simulations
journal, April 2008

Miyamoto, Yoshiyuki; Zhang, Hong
Physical Review B, Vol. 77, Issue 16
DOI: 10.1103/PhysRevB.77.161402

cp2k: atomistic simulations of condensed matter systems
journal, June 2013

Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1
DOI: 10.1002/wcms.1159

Resonant two-electron excitation in copper
journal, October 1981

Zangwill, A.; Soven, Paul
Physical Review B, Vol. 24, Issue 8
DOI: 10.1103/PhysRevB.24.4121

Similar Records in DOE PAGES and OSTI.GOV collections:

Time-dependent orbital-free density functional theory for electronic stopping power: Comparison to the Mermin-Kohn-Sham theory at high temperatures

Journal Article White, Alexander J. ; Certik, Ondrej ; Ding, Y. H. ; ... - Physical Review B

Electronic stopping power in warm dense matter can affect energy transport and heating in astrophysical processes and internal confinement fusion. For cold condensed matter systems, stopping power can be modeled from first-principles using real-time time-dependent density functional theory (DFT). However, high temperatures (10's to 100's of eV) may be computationally prohibitive for traditional Mermin-Kohn-Sham DFT. New experimental measurements in the warm dense regime motivates the development of first-principles approaches, which can reach these temperatures. Here, we have developed a time-dependent orbital-free density functional theory, which includes a novel nonadiabatic and temperature-dependent kinetic energy density functional, for the simulation of stoppingmore »« less
Cited by 17
https://doi.org/10.1103/PhysRevB.98.144302

Full Text Available
Time-dependent density-functional-theory calculations of the nonlocal electron stopping range for inertial confinement fusion applications

Journal Article Nichols, Katarina A. ; Hu, Suxing X. ; White, A. J. ; ... - Physical Review. E

Nonlocal electron transport is important for understanding laser-target coupling for laser-direct-drive (LDD) inertial confinement fusion (ICF) simulations. Current models for the nonlocal electron mean free path in radiation-hydrodynamic codes are based on plasma-physics models developed decades ago; improvements are needed to accurately predict the electron conduction in LDD simulations of ICF target implosions. Here we utilized time-dependent density functional theory (TD-DFT) to calculate the electron stopping power (SP) in the so-called conduction-zone plasmas of polystyrene in a wide range of densities and temperatures relevant to LDD. Compared with the modified Lee-More model, the TD-DFT calculations indicated a lower SP andmore »« less
https://doi.org/10.1103/physreve.108.035206
Electron dynamics in extended systems within real-time time-dependent density-functional theory

Journal Article Kononov, Alina ; Lee, Cheng-Wei ; dos Santos, Tatiane Pereira ; ... - MRS communications

Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density-functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent implementations around this approach, in particular in the context of complex, extended systems. Results include an analysis of the computational cost associated with numerical propagation and when using absorbing boundary conditions. We extensively explore the shortcomings for describing electron-electron scattering in real time and compare to many-body perturbation theory. Modern improvements of the description of exchange and correlation are reviewed. In this work, we specifically focus on the Qb@ll code,more »« less
https://doi.org/10.1557/s43579-022-00273-7

Full Text Available
Short-time Fourier transform analysis of real-time time-dependent Hartree–Fock and time-dependent density functional theory calculations with Gaussian basis functions

Journal Article Akama, Tomoko ; Nakai, Hiromi ; Research Institute for Science and Engineering, Waseda University, Tokyo 169-8555 - Journal of Chemical Physics

We propose a novel analysis of real-time (RT) time-dependent Hartree–Fock and time-dependent density functional theory (TDHF/TDDFT) calculations using a short-time Fourier transform (STFT) technique. RT-TDHF/TDDFT calculations of model dimers were carried out and analyzed using the STFT technique, in addition to the usual Fourier transform (FT). STFT analysis revealed that the induced polarization propagated between the molecules through the intermolecular interaction; that is, it directly showed the electron dynamics of the excited system. The dependence of the propagation period on the intermolecular distance of the dimer was investigated. We also proved the possibility of describing, not just the valence, butmore »« less
https://doi.org/10.1063/1.3300127
Fast Real-Time Time-Dependent Density Functional Theory Calculations with the Parallel Transport Gauge

Journal Article Jia, Weile ; An, Dong ; Wang, Lin -Wang ; ... - Journal of Chemical Theory and Computation

Real-time time-dependent density functional theory (RT-TDDFT) is known to be hindered by the very small time step (attosecond or smaller) needed in the numerical simulation, because of the fast oscillation of electron wave functions, which significantly limits its range of applicability for the study of ultrafast dynamics. In this paper, we demonstrate that such oscillation can be considerably reduced by optimizing the gauge choice using the parallel transport formalism. RT-TDDFT calculations can thus be significantly accelerated using a combination of the parallel transport gauge and implicit integrators, and the resulting scheme can be used to accelerate any electronic structure softwaremore »« less
Cited by 13
https://doi.org/10.1021/acs.jctc.8b00580

Full Text Available

Similar Records

Title: Examining real-time time-dependent density functional theory nonequilibrium simulations for the calculation of electronic stopping power

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Libxc: A library of exchange and correlation functionals for density functional theory journal, October 2012

Bremsformel f�r Elektronen relativistischer Geschwindigkeit journal, May 1932

Electronic Stopping Power in LiF from First Principles journal, December 2007

Zur Theorie des Durchgangs schneller Korpuskularstrahlen durch Materie journal, January 1930

Time-dependent local-density approximation in real time journal, August 1996

Time-dependent density-functional theory beyond the adiabatic approximation: Insights from a two-electron model system journal, December 2006

Quantum–classical simulations of the electronic stopping force and charge on slow heavy channelling ions in metals journal, February 2013

Accurate atomistic first-principles calculations of electronic stopping journal, January 2015

Ab initio electronic stopping power of protons in bulk materials journal, January 2016

Time-Dependent Density-Functional Theory book, December 2011

Simulation of high-energy ion collisions with graphene fragments journal, June 2012

Electronic stopping power in a narrow band gap semiconductor from first principles journal, March 2015

A grid-based Bader analysis algorithm without lattice bias journal, January 2009

Radiation effects on electronic devices in space journal, January 2005

Optimally smooth norm-conserving pseudopotentials journal, December 1985

Periodic boundary conditions in ab initio calculations journal, February 1995

XLII. Ionization by moving electrified particles journal, April 1912

Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations journal, December 2012

Electronic stopping of protons for lithium in the dielectric formulation obtained from first-principles calculations journal, August 1999

A fast and robust algorithm for Bader decomposition of charge density journal, June 2006

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions journal, January 1980

Electronic stopping power of H and He in Al and LiF from first principles journal, May 2013

Excited states dynamics in time-dependent density functional theory journal, February 2004

Electronic Stopping Power in Gold: The Role of d Electrons and the H / He Anomaly journal, May 2012

Cosmic ray induced failures in high power semiconductor devices journal, October 1997

Perspective: Fundamental aspects of time-dependent density functional theory journal, June 2016

Comparison of electronic energy loss in graphene and BN sheet by means of time-dependent density functional theory journal, December 2014

XC. A theory of the absorption and scattering of the α rays journal, June 1912

Electronic stopping for protons and α particles from first-principles electron dynamics: The case of silicon carbide journal, September 2016

Dynamical Effects in the Interaction of Ion Beams with Solids journal, March 2008

Electronic stopping power from first-principles calculations with account for core electron excitations and projectile ionization journal, January 2014

Electronic band structure effects in the stopping of protons in copper journal, October 2016

Non-adiabatic quantum molecular dynamics: General formalism and case study H 2 + in strong laser fields journal, July 2003

Including nonlocality in the exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids journal, November 2007

Ion beam cancer therapy: Fundamental aspects of the problem journal, April 2008

Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory journal, June 1999

LXXIX. The scattering of α and β particles by matter and the structure of the atom journal, May 1911

Density-Functional Theory for Time-Dependent Systems journal, March 1984

Toward reliable density functional methods without adjustable parameters: The PBE0 model journal, April 1999

Electronic stopping power in liquid water for protons and α particles from first principles journal, July 2016

Effect of semicore orbitals on the electronic band gaps of Si, Ge, and GaAs within the GW approximation journal, March 2004

Separable dual-space Gaussian pseudopotentials journal, July 1996

Three-Dimensional Proton Beam Writing of Optically Active Coherent Vacancy Spins in Silicon Carbide journal, April 2017

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations journal, July 2010

Adiabatic Approximation in Nonperturbative Time-Dependent Density-Functional Theory journal, April 2008

Strategies to improve radiotherapy with targeted drugs journal, March 2011

Resonant Photoemission in Barium and Cerium journal, July 1980

Electronic excitation in an Ar 7 + ion traversing a graphene sheet: Molecular dynamics simulations journal, April 2008

cp2k: atomistic simulations of condensed matter systems journal, June 2013

Resonant two-electron excitation in copper journal, October 1981

Generalized Gradient Approximation Made Simple
journal, October 1996

Libxc: A library of exchange and correlation functionals for density functional theory
journal, October 2012

Bremsformel f�r Elektronen relativistischer Geschwindigkeit
journal, May 1932

Electronic Stopping Power in LiF from First Principles
journal, December 2007

Zur Theorie des Durchgangs schneller Korpuskularstrahlen durch Materie
journal, January 1930

Time-dependent local-density approximation in real time
journal, August 1996

Time-dependent density-functional theory beyond the adiabatic approximation: Insights from a two-electron model system
journal, December 2006

Quantum–classical simulations of the electronic stopping force and charge on slow heavy channelling ions in metals
journal, February 2013

Accurate atomistic first-principles calculations of electronic stopping
journal, January 2015

Ab initio electronic stopping power of protons in bulk materials
journal, January 2016

Time-Dependent Density-Functional Theory
book, December 2011

Simulation of high-energy ion collisions with graphene fragments
journal, June 2012

Electronic stopping power in a narrow band gap semiconductor from first principles
journal, March 2015

A grid-based Bader analysis algorithm without lattice bias
journal, January 2009

Radiation effects on electronic devices in space
journal, January 2005

Optimally smooth norm-conserving pseudopotentials
journal, December 1985

Periodic boundary conditions in ab initio calculations
journal, February 1995

XLII. Ionization by moving electrified particles
journal, April 1912

Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations
journal, December 2012

Electronic stopping of protons for lithium in the dielectric formulation obtained from first-principles calculations
journal, August 1999

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980

Electronic stopping power of H and He in Al and LiF from first principles
journal, May 2013

Excited states dynamics in time-dependent density functional theory
journal, February 2004

Electronic Stopping Power in Gold: The Role of $d$ Electrons and the $H / He$ Anomaly
journal, May 2012

Cosmic ray induced failures in high power semiconductor devices
journal, October 1997

Perspective: Fundamental aspects of time-dependent density functional theory
journal, June 2016

Comparison of electronic energy loss in graphene and BN sheet by means of time-dependent density functional theory
journal, December 2014

XC. A theory of the absorption and scattering of the α rays
journal, June 1912

Electronic stopping for protons and $α$ particles from first-principles electron dynamics: The case of silicon carbide
journal, September 2016

Dynamical Effects in the Interaction of Ion Beams with Solids
journal, March 2008

Electronic stopping power from first-principles calculations with account for core electron excitations and projectile ionization
journal, January 2014

Electronic band structure effects in the stopping of protons in copper
journal, October 2016

Non-adiabatic quantum molecular dynamics: General formalism and case study H 2 + in strong laser fields
journal, July 2003

Including nonlocality in the exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids
journal, November 2007

Ion beam cancer therapy: Fundamental aspects of the problem
journal, April 2008

Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
journal, June 1999

LXXIX. The scattering of α and β particles by matter and the structure of the atom
journal, May 1911

Density-Functional Theory for Time-Dependent Systems
journal, March 1984

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

Electronic stopping power in liquid water for protons and α particles from first principles
journal, July 2016

Effect of semicore orbitals on the electronic band gaps of Si, Ge, and GaAs within the GW approximation
journal, March 2004

Separable dual-space Gaussian pseudopotentials
journal, July 1996

Three-Dimensional Proton Beam Writing of Optically Active Coherent Vacancy Spins in Silicon Carbide
journal, April 2017

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
journal, July 2010

Adiabatic Approximation in Nonperturbative Time-Dependent Density-Functional Theory
journal, April 2008

Strategies to improve radiotherapy with targeted drugs
journal, March 2011

Resonant Photoemission in Barium and Cerium
journal, July 1980

Electronic excitation in an ${Ar}^{7 +}$ ion traversing a graphene sheet: Molecular dynamics simulations
journal, April 2008

cp2k: atomistic simulations of condensed matter systems
journal, June 2013

Resonant two-electron excitation in copper
journal, October 1981