Adapting approximate-memory potentials for time-dependent density functional theory

Yair Kurzweil*, Roi Baer

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

Frequency dependent exchange-correlation kernels for time-dependent density functional theory can be used to construct approximate exchange-correlation potentials. The resulting potentials are usually not translationally covariant nor do they obey the so-called zero-force condition. These two basic symmetry requirements are essential for using the potentials in actual applications (even in the linear regime). We provide two pragmatic methods for fully imposing these conditions for both linear and nonlinear regimes. As an example, we take the Gross and Kohn frequency dependent XC functional, correct it, and numerically test it on a sodium metal cluster. Violation of the basic symmetries causes instabilities or spurious low frequency modes.

Original languageAmerican English
Article number085121
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume77
Issue number8
DOIs
StatePublished - 27 Feb 2008

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