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Title: Violation of the zero-force theorem in the time-dependent Krieger-Li-Iafrate approximation

Abstract

We demonstrate that the time-dependent Krieger-Li-Iafrate approximation in combination with the exchange-only functional violates the zero-force theorem. By analyzing the time-dependent dipole moment of Na{sub 5} and Na{sub 9}{sup +}, we furthermore show that this can lead to an unphysical self-excitation of the system depending on the system properties and the excitation strength. Analytical aspects, especially the connection between the zero-force theorem and the generalized-translation invariance of the potential, are discussed.

Authors:
; ; ;  [1];  [2];  [3]
  1. Physikalisches Institut, Universitaet Bayreuth, D-95440 Bayreuth (Germany)
  2. (Netherlands)
  3. (Germany)
Publication Date:
OSTI Identifier:
20982438
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. A; Journal Volume: 75; Journal Issue: 5; Other Information: DOI: 10.1103/PhysRevA.75.050501; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; APPROXIMATIONS; CATIONS; DENSITY FUNCTIONAL METHOD; DIPOLE MOMENTS; EXCITATION; HEAVY IONS; POTENTIALS; SODIUM; TIME DEPENDENCE

Citation Formats

Mundt, Michael, Kuemmel, Stephan, Leeuwen, Robert van, Reinhard, Paul-Gerhard, University of Groningen, Theoretical Chemistry, Zernike Institute for Advanced Materials, 9747AG, Nijenborgh 4, Groningen, and Institut fuer Theoretische Physik II, Universitaet Erlangen-Nuernberg, Staudtstrasse 7, D-91058 Erlangen. Violation of the zero-force theorem in the time-dependent Krieger-Li-Iafrate approximation. United States: N. p., 2007. Web. doi:10.1103/PHYSREVA.75.050501.
Mundt, Michael, Kuemmel, Stephan, Leeuwen, Robert van, Reinhard, Paul-Gerhard, University of Groningen, Theoretical Chemistry, Zernike Institute for Advanced Materials, 9747AG, Nijenborgh 4, Groningen, & Institut fuer Theoretische Physik II, Universitaet Erlangen-Nuernberg, Staudtstrasse 7, D-91058 Erlangen. Violation of the zero-force theorem in the time-dependent Krieger-Li-Iafrate approximation. United States. doi:10.1103/PHYSREVA.75.050501.
Mundt, Michael, Kuemmel, Stephan, Leeuwen, Robert van, Reinhard, Paul-Gerhard, University of Groningen, Theoretical Chemistry, Zernike Institute for Advanced Materials, 9747AG, Nijenborgh 4, Groningen, and Institut fuer Theoretische Physik II, Universitaet Erlangen-Nuernberg, Staudtstrasse 7, D-91058 Erlangen. Tue . "Violation of the zero-force theorem in the time-dependent Krieger-Li-Iafrate approximation". United States. doi:10.1103/PHYSREVA.75.050501.
@article{osti_20982438,
title = {Violation of the zero-force theorem in the time-dependent Krieger-Li-Iafrate approximation},
author = {Mundt, Michael and Kuemmel, Stephan and Leeuwen, Robert van and Reinhard, Paul-Gerhard and University of Groningen, Theoretical Chemistry, Zernike Institute for Advanced Materials, 9747AG, Nijenborgh 4, Groningen and Institut fuer Theoretische Physik II, Universitaet Erlangen-Nuernberg, Staudtstrasse 7, D-91058 Erlangen},
abstractNote = {We demonstrate that the time-dependent Krieger-Li-Iafrate approximation in combination with the exchange-only functional violates the zero-force theorem. By analyzing the time-dependent dipole moment of Na{sub 5} and Na{sub 9}{sup +}, we furthermore show that this can lead to an unphysical self-excitation of the system depending on the system properties and the excitation strength. Analytical aspects, especially the connection between the zero-force theorem and the generalized-translation invariance of the potential, are discussed.},
doi = {10.1103/PHYSREVA.75.050501},
journal = {Physical Review. A},
number = 5,
volume = 75,
place = {United States},
year = {Tue May 15 00:00:00 EDT 2007},
month = {Tue May 15 00:00:00 EDT 2007}
}