Memory formulas for perturbations in time-dependent density functional theory

Neepa T. Maitra

doi:https://doi.org/10.1002/qua.20465

Memory formulas for perturbations in time-dependent density functional theory

Neepa T. Maitra

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

Exact time-dependent density functionals depend on both the entire history of the density and the initial wave function. Recently we have shown that the two effects are entangled by an exact condition that should be useful as a test in building accurate memory-dependent functionals. Here we consider this condition for small perturbations and derive an exact relation connecting the exchange-correlation kernel with initial-state derivatives. We discuss other exact conditions on the initial-state derivatives which shed some light on the elusive memory-dependence in time-dependent density functional theory.

Original language	English (US)
Pages (from-to)	573-581
Number of pages	9
Journal	International Journal of Quantum Chemistry
Volume	102
Issue number	5 SPEC. ISS.
DOIs	https://doi.org/10.1002/qua.20465
State	Published - Apr 20 2005
Externally published	Yes

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

Keywords

Density functional theory
Exchange-correlation
Linear response
Memory
Time-dependent

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https://doi.org/10.1002/qua.20465

Cite this

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AB - Exact time-dependent density functionals depend on both the entire history of the density and the initial wave function. Recently we have shown that the two effects are entangled by an exact condition that should be useful as a test in building accurate memory-dependent functionals. Here we consider this condition for small perturbations and derive an exact relation connecting the exchange-correlation kernel with initial-state derivatives. We discuss other exact conditions on the initial-state derivatives which shed some light on the elusive memory-dependence in time-dependent density functional theory.

KW - Density functional theory

KW - Exchange-correlation

KW - Linear response

KW - Memory

KW - Time-dependent

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JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

SN - 0020-7608

IS - 5 SPEC. ISS.

ER -

Memory formulas for perturbations in time-dependent density functional theory

Abstract

ASJC Scopus subject areas

Keywords

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