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Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2017

Casimir-Polder size consistency – a constraint violated by some dispersion theories

Résumé

A key goal in quantum chemistry methods, whether ab initio or otherwise, is to achieve size consistency. In this manuscript 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 non-local "xc kernel " physics, by up to 10% in our tests on closed-shell atoms.
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Dates et versions

hal-01644099 , version 1 (21-11-2017)

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Tim Gould, Julien Toulouse, János Ángyán, John F. Dobson. Casimir-Polder size consistency – a constraint violated by some dispersion theories. Journal of Chemical Theory and Computation, 2017, 13, pp.5829. ⟨10.1021/acs.jctc.7b00996⟩. ⟨hal-01644099⟩
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