Self-interaction effects on charge-transfer collisions

Quashie, Edwin E.; Saha, Bidhan C.; Andrade, Xavier; Correa, Alfredo A.

doi:10.1103/PhysRevA.95.042517

Title: Self-interaction effects on charge-transfer collisions

Journal Article · Thu Apr 27 04:00:00 UTC 2017 · Physical Review A

DOI: https://doi.org/10.1103/PhysRevA.95.042517 · OSTI ID:1357389

Quashie, Edwin E. ^[1]; Saha, Bidhan C. ^[2]; Andrade, Xavier ^[3]; Correa, Alfredo A. ^[3]

Florida State Univ., Tallahassee, FL (United States). Department of Physics; Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Quantum Simulations Group
Florida State Univ., Tallahassee, FL (United States). Department of Physics
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Quantum Simulations Group

In this article, we investigate the role of the self-interaction error in the simulation of collisions using time-dependent density functional theory (TDDFT) and Ehrenfest dynamics. In addition, we compare many different approximations of the exchange and correlation potential, using as a test system the collision of H⁺ + CH₄ at 30 eV. We find that semilocal approximations, like the Perdew-Burke- Ernzerhof (PBE), and even hybrid functionals, such as the Becke, 3-parameter, Lee-Yang-Parr (B3LYP), produce qualitatively incorrect predictions for the scattering of the proton. This discrepancy appears because the self-interaction error allows the electrons to jump too easily to the proton, leading to radically different forces with respect to the non-self-interacting case. Lastly, from our results, we conclude that using a functional that is self-interaction free is essential to properly describing charge-transfer collisions between ions and molecules in TDDFT.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344; NA0002630

OSTI ID:: 1357389

Report Number(s):: LLNL-JRNL--709417

Journal Information:: Physical Review A, Journal Name: Physical Review A Journal Issue: 4 Vol. 95; ISSN PLRAAN; ISSN 2469-9926

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (87)

Excitation energies of molecules by time-dependent density functional theory based on effective exact exchange Kohn-Sham potentials: Exchange Correlation KS Potential Della Sala, Fabio; Görling, Andreas International Journal of Quantum Chemistry, Vol. 91, Issue 2 https://doi.org/10.1002/qua.10425	journal	November 2002
Atomic and Molecular Processes in Controlled Thermonuclear Fusion McDowell, M. R. C.; Ferendeci, A. M. https://doi.org/10.1007/978-1-4615-9161-0	book	January 1980
Bemerkung �ber die angen�herte G�ltigkeit der klassischen Mechanik innerhalb der Quantenmechanik Ehrenfest, P. Zeitschrift f�r Physik, Vol. 45, Issue 7-8 https://doi.org/10.1007/BF01329203	journal	July 1927
Time-dependent density functional theory study of charge transfer in collisions Avendaño-Franco, Guillermo; Piraux, Bernard; Grüning, Myrta Theoretical Chemistry Accounts, Vol. 131, Issue 11 https://doi.org/10.1007/s00214-012-1289-5	journal	October 2012
Non-adiabatic quantum molecular dynamics: basic formalism and case study Saalmann, U.; Schmidt, R. Zeitschrift f�r Physik D Atoms, Molecules and Clusters, Vol. 38, Issue 2 https://doi.org/10.1007/s004600050077	journal	September 1996
Evidence for vibrational excitation in H+ + CH4, CD4 collisions by means of a surface-hopping mechanism Gentry, W. Ronald; Udseth, H.; Giese, Clayton F. Chemical Physics Letters, Vol. 36, Issue 5 https://doi.org/10.1016/0009-2614(75)85364-4	journal	December 1975
Correlation contributions to first ionization potentials of first-row atoms, hydrides and dimers obtained with gradient corrected GGA91 density functionals Merkle, R.; Savin, A.; Preuss, H. Chemical Physics Letters, Vol. 194, Issue 1-2 https://doi.org/10.1016/0009-2614(92)85738-V	journal	June 1992
A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correction Johnson, Benny G.; Gonzales, Carlos A.; Gill, Peter M. W. Chemical Physics Letters, Vol. 221, Issue 1-2 https://doi.org/10.1016/0009-2614(94)87024-1	journal	April 1994
Derivation and application of an accurate Kohn-Sham potential with integer discontinuity Krieger, J. B.; Li, Yan; Iafrate, G. J. Physics Letters A, Vol. 146, Issue 5 https://doi.org/10.1016/0375-9601(90)90975-T	journal	May 1990
Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals Van Caillie, Carole; Amos, Roger D. Chemical Physics Letters, Vol. 317, Issue 1-2 https://doi.org/10.1016/S0009-2614(99)01346-9	journal	January 2000
octopus: a first-principles tool for excited electron–ion dynamics Marques, M. Computer Physics Communications, Vol. 151, Issue 1 https://doi.org/10.1016/S0010-4655(02)00686-0	journal	March 2003
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
Electron Removal Processes in Proton-Methane Collisions Salehzadeh, Arash; Kirchner, Tom Physics Procedia, Vol. 66 https://doi.org/10.1016/j.phpro.2015.05.004	journal	January 2015
A theoretical model for electron transfer in ion–atom collisions: Calculations for the collision of a proton with an argon atom Wang, F.; Xu, X. C.; Hong, X. H. Physics Letters A, Vol. 375, Issue 37 https://doi.org/10.1016/j.physleta.2011.07.032	journal	August 2011
Exchange–Correlation Effects for Noncovalent Interactions in Density Functional Theory Otero-de-la-Roza, A.; DiLabio, Gino A.; Johnson, Erin R. Journal of Chemical Theory and Computation, Vol. 12, Issue 7 https://doi.org/10.1021/acs.jctc.6b00298	journal	June 2016
A quantum theory of molecular structure and its applications Bader, Richard F. W. Chemical Reviews, Vol. 91, Issue 5 https://doi.org/10.1021/cr00005a013	journal	July 1991
Real-Space Density Functional Theory on Graphical Processing Units: Computational Approach and Comparison to Gaussian Basis Set Methods Andrade, Xavier; Aspuru-Guzik, Alán Journal of Chemical Theory and Computation, Vol. 9, Issue 10 https://doi.org/10.1021/ct400520e	journal	September 2013
Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics Andrade, Xavier; Castro, Alberto; Zueco, David Journal of Chemical Theory and Computation, Vol. 5, Issue 4 https://doi.org/10.1021/ct800518j	journal	March 2009
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F. The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627 https://doi.org/10.1021/j100096a001	journal	November 1994
Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH ₃ NH ₃ PbI ₃ Wang, Yun; Gould, Tim; Dobson, John F. Phys. Chem. Chem. Phys., Vol. 16, Issue 4 https://doi.org/10.1039/C3CP54479F	journal	January 2014
A new exchange–correlation functional free of delocalization and static correlation errors Liu, Yu; Wu, Jianzhong Phys. Chem. Chem. Phys., Vol. 16, Issue 31 https://doi.org/10.1039/C4CP01987C	journal	January 2014
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems Andrade, Xavier; Strubbe, David; De Giovannini, Umberto Physical Chemistry Chemical Physics, Vol. 17, Issue 47 https://doi.org/10.1039/C5CP00351B	journal	January 2015
A long-range correction scheme for generalized-gradient-approximation exchange functionals Iikura, Hisayoshi; Tsuneda, Takao; Yanai, Takeshi The Journal of Chemical Physics, Vol. 115, Issue 8 https://doi.org/10.1063/1.1383587	journal	August 2001
Rotational excitation in the small‐angle scattering of protons from diatomic molecules Udseth, H.; Giese, Clayton F.; Gentry, W. Ronald The Journal of Chemical Physics, Vol. 60, Issue 8 https://doi.org/10.1063/1.1681489	journal	April 1974
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I Mulliken, R. S. The Journal of Chemical Physics, Vol. 23, Issue 10 https://doi.org/10.1063/1.1740588	journal	October 1955
Ionization Potentials of Some Molecules Watanabe, K. The Journal of Chemical Physics, Vol. 26, Issue 3 https://doi.org/10.1063/1.1743340	journal	March 1957
Propagators for the time-dependent Kohn–Sham equations Castro, Alberto; Marques, Miguel A. L.; Rubio, Angel The Journal of Chemical Physics, Vol. 121, Issue 8 https://doi.org/10.1063/1.1774980	journal	August 2004
Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear? Lundberg, Marcus; Siegbahn, Per E. M. The Journal of Chemical Physics, Vol. 122, Issue 22 https://doi.org/10.1063/1.1926277	journal	June 2005
A density-functional model of the dispersion interaction Becke, Axel D.; Johnson, Erin R. The Journal of Chemical Physics, Vol. 123, Issue 15 https://doi.org/10.1063/1.2065267	journal	October 2005
About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error Ruiz, Eliseo; Alvarez, Santiago; Cano, Joan The Journal of Chemical Physics, Vol. 123, Issue 16 https://doi.org/10.1063/1.2085171	journal	October 2005
Many-electron self-interaction error in approximate density functionals Mori-Sánchez, Paula; Cohen, Aron J.; Yang, Weitao The Journal of Chemical Physics, Vol. 125, Issue 20 https://doi.org/10.1063/1.2403848	journal	November 2006
Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters Isborn, Christine M.; Li, Xiaosong; Tully, John C. The Journal of Chemical Physics, Vol. 126, Issue 13 https://doi.org/10.1063/1.2713391	journal	April 2007
Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities Andrade, Xavier; Botti, Silvana; Marques, Miguel A. L. The Journal of Chemical Physics, Vol. 126, Issue 18 https://doi.org/10.1063/1.2733666	journal	May 2007
Charge Exchange and the Theory of Ion–Atom Collisions Bransden, B. H.; McDowell, M. R. C.; Mansky, Edmund J. Physics Today, Vol. 46, Issue 10 https://doi.org/10.1063/1.2809074	journal	October 1993
Molecular Collision Theory Child, M. S.; Pechukas, Philip Physics Today, Vol. 29, Issue 3 https://doi.org/10.1063/1.3023376	journal	March 1976
Universal correction for the Becke–Johnson exchange potential Räsänen, E.; Pittalis, S.; Proetto, C. R. The Journal of Chemical Physics, Vol. 132, Issue 4 https://doi.org/10.1063/1.3300063	journal	January 2010
Accurate and efficient algorithm for Bader charge integration Yu, Min; Trinkle, Dallas R. The Journal of Chemical Physics, Vol. 134, Issue 6 https://doi.org/10.1063/1.3553716	journal	February 2011
Measurements of vibrational excitation of N ₂ , CO, and NO by low energy proton impact Krutein, J.; Linder, F. The Journal of Chemical Physics, Vol. 71, Issue 2 https://doi.org/10.1063/1.438411	journal	July 1979
Vibrational state resolved measurements of differential cross sections for H ⁺ +O ₂ charge transfer collisions Noll, M.; Toennies, J. Peter The Journal of Chemical Physics, Vol. 85, Issue 6 https://doi.org/10.1063/1.450952	journal	September 1986
Selective vibrational excitation and mode conservation in H ⁺ +CO ₂ /N ₂ O inelastic and charge transfer collisions Niedner, G.; Noll, M.; Toennies, J. P. The Journal of Chemical Physics, Vol. 87, Issue 4 https://doi.org/10.1063/1.453182	journal	August 1987
Vibrationally resolved inelastic and charge transfer scattering of H ⁺ by H ₂ O Friedrich, Bretislav; Niedner, Gereon; Noll, Martin The Journal of Chemical Physics, Vol. 87, Issue 9 https://doi.org/10.1063/1.453668	journal	November 1987
Charge transfer and structured vibrational distributions in H ⁺ +CH ₄ low‐energy collisions Chiu, Ying‐Nan; Friedrich, Bretislav; Maring, Wolfram The Journal of Chemical Physics, Vol. 88, Issue 11 https://doi.org/10.1063/1.454380	journal	June 1988
Molecular dynamics with electronic transitions Tully, John C. The Journal of Chemical Physics, Vol. 93, Issue 2 https://doi.org/10.1063/1.459170	journal	July 1990
Vibrationally resolved inelastic scattering and charge transfer in H ⁺ +C ₂ H ₂ collisions Aristov, Natasha; Niedner‐Schatteburg, Gereon; Toennies, J. Peter The Journal of Chemical Physics, Vol. 95, Issue 11 https://doi.org/10.1063/1.461328	journal	December 1991
A new mixing of Hartree–Fock and local density‐functional theories Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464304	journal	January 1993
Vibrationally resolved inelastic scattering and charge transfer in H ⁺ –C ₂ H ₄ collisions Aristov, N.; Maring, W.; Niedner‐Schatteburg, G. The Journal of Chemical Physics, Vol. 99, Issue 4 https://doi.org/10.1063/1.465230	journal	August 1993
Electron nuclear dynamics of proton collisions with methane at 30 eV Jacquemin, D.; Morales, J. A.; Deumens, E. The Journal of Chemical Physics, Vol. 107, Issue 16 https://doi.org/10.1063/1.474343	journal	October 1997
Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations Schleife, André; Draeger, Erik W.; Kanai, Yosuke The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4758792	journal	December 2012
A challenge for density functionals: Self-interaction error increases for systems with a noninteger number of electrons Zhang, Yingkai; Yang, Weitao The Journal of Chemical Physics, Vol. 109, Issue 7 https://doi.org/10.1063/1.476859	journal	August 1998
The flexible nature of exchange, correlation, and Hartree physics: Resolving “delocalization” errors in a “correlation free” density functional Gould, Tim; Dobson, John F. The Journal of Chemical Physics, Vol. 138, Issue 1 https://doi.org/10.1063/1.4773284	journal	January 2013
Theoretical study on collision dynamics of H ⁺ + CH ₄ at low energies Gao, Cong-Zhang; Wang, Jing; Wang, Feng The Journal of Chemical Physics, Vol. 140, Issue 5 https://doi.org/10.1063/1.4863635	journal	February 2014
A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues Schmidt, Tobias; Kraisler, Eli; Makmal, Adi The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4865942	journal	May 2014
Communication: Self-interaction correction with unitary invariance in density functional theory Pederson, Mark R.; Ruzsinszky, Adrienn; Perdew, John P. The Journal of Chemical Physics, Vol. 140, Issue 12 https://doi.org/10.1063/1.4869581	journal	March 2014
Atomic partial charges on CH ₃ NH ₃ PbI ₃ from first-principles electronic structure calculations Madjet, Mohamed E.; El-Mellouhi, Fedwa; Carignano, Marcelo A. Journal of Applied Physics, Vol. 119, Issue 16 https://doi.org/10.1063/1.4947271	journal	April 2016
On the errors of local density (LDA) and generalized gradient (GGA) approximations to the Kohn-Sham potential and orbital energies Gritsenko, O. V.; Mentel, Ł. M.; Baerends, E. J. The Journal of Chemical Physics, Vol. 144, Issue 20 https://doi.org/10.1063/1.4950877	journal	May 2016
Time-Dependent Density-Functional Theory: Concepts and Applications, by Carsten A. Ullrich: Scope: monograph, textbook. Level: postgraduate, early career researcher Harker, A. H. Contemporary Physics, Vol. 54, Issue 1 https://doi.org/10.1080/00107514.2012.739657	journal	February 2013
Electron correlation and the self-interaction error of density functional theory Polo, Victor; Kraka, Elfi; Cremer, Dieter Molecular Physics, Vol. 100, Issue 11 https://doi.org/10.1080/00268970110111788	journal	June 2002
Application of the time-dependent local density approximation to collision between a highly charged ion and an atom Nagano, R.; Yabana, K.; Tazawa, T. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 32, Issue 4 https://doi.org/10.1088/0953-4075/32/4/001	journal	January 1999
Comparison of self-interaction-corrections for metal clusters Legrand, C.; Suraud, E.; Reinhard, P-G Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 35, Issue 4 https://doi.org/10.1088/0953-4075/35/4/333	journal	February 2002
A grid-based Bader analysis algorithm without lattice bias Tang, W.; Sanville, E.; Henkelman, G. Journal of Physics: Condensed Matter, Vol. 21, Issue 8 https://doi.org/10.1088/0953-8984/21/8/084204	journal	January 2009
Time-dependent density-functional theory in massively parallel computer architectures: the octopus project Andrade, Xavier; Alberdi-Rodriguez, Joseba; Strubbe, David A. Journal of Physics: Condensed Matter, Vol. 24, Issue 23 https://doi.org/10.1088/0953-8984/24/23/233202	journal	May 2012
Optimal control theory for quantum-classical systems: Ehrenfest molecular dynamics based on time-dependent density-functional theory Castro, A.; Gross, E. K. U. Journal of Physics A: Mathematical and Theoretical, Vol. 47, Issue 2 https://doi.org/10.1088/1751-8113/47/2/025204	journal	December 2013
Time-Dependent Density-Functional Theory Ullrich, Carsten A. https://doi.org/10.1093/acprof:oso/9780199563029.001.0001	book	December 2011
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Exchange-correlation potential with correct asymptotic behavior van Leeuwen, R.; Baerends, E. J. Physical Review A, Vol. 49, Issue 4 https://doi.org/10.1103/PhysRevA.49.2421	journal	April 1994
Excitation energies from density-functional orbital energies Levy, Mel Physical Review A, Vol. 52, Issue 6 https://doi.org/10.1103/PhysRevA.52.R4313	journal	December 1995
Time-dependent mean-field description for multiple electron transfer in slow ion-cluster collisions Yabana, K.; Tazawa, T.; Abe, Y. Physical Review A, Vol. 57, Issue 5 https://doi.org/10.1103/PhysRevA.57.R3165	journal	May 1998
Influence of electronic exchange on single and multiple processes in collisions between bare ions and noble-gas atoms Kirchner, T.; Gulyás, L.; Lüdde, H. J. Physical Review A, Vol. 58, Issue 3 https://doi.org/10.1103/PhysRevA.58.2063	journal	September 1998
Time-dependent mean-field description for multiple charge-transfer processes in Ar 8 + − Ar collisions Nagano, R.; Yabana, K.; Tazawa, T. Physical Review A, Vol. 62, Issue 6 https://doi.org/10.1103/PhysRevA.62.062721	journal	November 2000
Single ionization of helium by antiprotons: A case study by self-interaction-free time-dependent density-functional theory Tong, Xiao-Min; Watanabe, Tsutomu; Kato, Daiji Physical Review A, Vol. 66, Issue 3 https://doi.org/10.1103/PhysRevA.66.032709	journal	September 2002
Transition Probabilities and Differential Cross Sections for Vibrational Excitation in Collisions of H + with H 2 , HD, and D 2 Udseth, H.; Giese, Clayton F.; Gentry, W. Ronald Physical Review A, Vol. 8, Issue 5 https://doi.org/10.1103/PhysRevA.8.2483	journal	November 1973
Density-functional-theory investigation of antiproton-helium collisions Henkel, Nils; Keim, Matthias; Lüdde, Hans Jürgen Physical Review A, Vol. 80, Issue 3 https://doi.org/10.1103/PhysRevA.80.032704	journal	September 2009
H + − H 2 O collisions studied by time-dependent density-functional theory combined with the molecular dynamics method Hong, Xuhai; Wang, Feng; Wu, Yong Physical Review A, Vol. 93, Issue 6 https://doi.org/10.1103/PhysRevA.93.062706	journal	June 2016
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Self-interaction correction for density-functional theory of electronic energy bands of solids Heaton, Richard A.; Harrison, Joseph G.; Lin, Chun C. Physical Review B, Vol. 28, Issue 10 https://doi.org/10.1103/PhysRevB.28.5992	journal	November 1983
Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues Almbladh, C. -O.; von Barth, U. Physical Review B, Vol. 31, Issue 6 https://doi.org/10.1103/PhysRevB.31.3231	journal	March 1985
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
Electronic band structure effects in the stopping of protons in copper Quashie, Edwin E.; Saha, Bidhan C.; Correa, Alfredo A. Physical Review B, Vol. 94, Issue 15 https://doi.org/10.1103/PhysRevB.94.155403	journal	October 2016
Real-Time Electron Dynamics with Exact-Exchange Time-Dependent Density-Functional Theory Wijewardane, H. O.; Ullrich, C. A. Physical Review Letters, Vol. 100, Issue 5 https://doi.org/10.1103/PhysRevLett.100.056404	journal	February 2008
Prediction of the Derivative Discontinuity in Density Functional Theory from an Electrostatic Description of the Exchange and Correlation Potential Andrade, Xavier; Aspuru-Guzik, Alán Physical Review Letters, Vol. 107, Issue 18 https://doi.org/10.1103/PhysRevLett.107.183002	journal	October 2011
Density-Functional Theory for Time-Dependent Systems Runge, Erich; Gross, E. K. U. Physical Review Letters, Vol. 52, Issue 12 https://doi.org/10.1103/PhysRevLett.52.997	journal	March 1984
Finite-difference-pseudopotential method: Electronic structure calculations without a basis Chelikowsky, James R.; Troullier, N.; Saad, Y. Physical Review Letters, Vol. 72, Issue 8 https://doi.org/10.1103/PhysRevLett.72.1240	journal	February 1994
Ab Initio Photoabsorption Spectra and Structures of Small Semiconductor and Metal Clusters Rubio, Angel; Alonso, J. A.; Blase, X. Physical Review Letters, Vol. 77, Issue 2 https://doi.org/10.1103/PhysRevLett.77.247	journal	July 1996
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Ab Initio Excitation Spectra and Collective Electronic Response in Atoms and Clusters Vasiliev, Igor; Öğüt, Serdar; Chelikowsky, James R. Physical Review Letters, Vol. 82, Issue 9 https://doi.org/10.1103/PhysRevLett.82.1919	journal	March 1999
Orbital-dependent density functionals: Theory and applications Kümmel, Stephan; Kronik, Leeor Reviews of Modern Physics, Vol. 80, Issue 1 https://doi.org/10.1103/RevModPhys.80.3	journal	January 2008
Architecture of Qbox: A scalable first-principles molecular dynamics code Gygi, F. IBM Journal of Research and Development, Vol. 52, Issue 1.2 https://doi.org/10.1147/rd.521.0137	journal	January 2008

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