Casimir Polder size consistency: a constraint violated by some dispersion theories

ORAL

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 non-local xc kernel physics, by up to 10% in our tests on closed-shell atoms.

J. Chem. Phys., submitted October 2017

*T.G. received funding from a Griffith University International Travel Fellowship.

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Presenters

  • John Dobson

    • Queensland Micro and Nano Technology Centre, Griffith University
    • Griffith Univ

Authors

  • Tim Gould

    • Queensland Micro and Nano Technology Centre, Griffith University

  • Julien Toulouse

    • Laboratoire de Chimie Theorique,, Universite Pierre et Marie Curie, Sorbonne Universites,

  • Janos Angyan

    • University of Lorraine

  • John Dobson

    • Queensland Micro and Nano Technology Centre, Griffith University
    • Griffith Univ