Casimir-Polder Size Consistency: A Constraint Violated by Some Dispersion Theories.
Identifieur interne : 005169 ( Ncbi/Curation ); précédent : 005168; suivant : 005170Casimir-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.
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
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<front><div type="abstract" xml:lang="en">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.</div>
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