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

2007/05/07 by Michael Mundt, Stephan Kümmel, Robert van Leeuwen +2 · 1 citation
Chemistry · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Connection (principal bundle) #Dipole #Excitation #Geometry #Mathematical analysis #Mathematical physics #Mathematics #Molecular spectroscopy and chirality #Moment (physics) #Physics #Quantum mechanics #Spectroscopy and Quantum Chemical Studies #Translation (biology) #Zero (linguistics) #Zero temperature #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physreva.75.050501

published as Physical Review A, Vol. 75, 050501(R) (2007) · 5 pages, 4 figures

openalex publication_date 2007/05/07 · arxiv created 2007/05/09 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

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 Na₅ and Na₉⁺, 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.

Citations

• Self-Consistent Equations Including Exchange and Correlation Effects

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• Self-interaction correction in a simple model

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