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
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
–
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