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Casimir-Polder size consistency -- a constraint violated by some dispersion theories
- Publication Year :
- 2017
-
Abstract
- 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.<br />Comment: Journal of Chemical Theory and Computation, American Chemical Society, 2017
- Subjects :
- Physics - Chemical Physics
Physics - Computational Physics
Subjects
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.1711.08727
- Document Type :
- Working Paper