AustralieFrV1, Main, Exploration, bibRecord, 001037

Casimir-Polder Size Consistency: A Constraint Violated by Some Dispersion Theories.

Identifieur interne : 001037 ( Main/Exploration ); précédent : 001036; suivant : 001038

Casimir-Polder Size Consistency: A Constraint Violated by Some Dispersion Theories.

Auteurs : Tim Gould [Australie] ; Julien Toulouse [France] ; János G. Ángyán [France] ; John F. Dobson [Australie]

Source :

Journal of chemical theory and computation [ 1549-9626 ] ; 2017.

RBID : pubmed:29111709

Abstract

A key goal in quantum chemistry methods, whether ab initio or otherwise, is to achieve size consistency. In this work we formulate the related idea of "Casimir-Polder size consistency" that manifests in long-range dispersion energetics. We show that local approximations in time-dependent density functional theory dispersion energy calculations violate the consistency condition because of incorrect treatment of highly nonlocal "xc kernel" physics, by up to 10% in our tests on closed-shell atoms.

DOI: 10.1021/acs.jctc.7b00996
PubMed: 29111709

Affiliations:

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Casimir-Polder Size Consistency: A Constraint Violated by Some Dispersion Theories.

Casimir-Polder Size Consistency: A Constraint Violated by Some Dispersion Theories.

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Abstract

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