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Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection

Vuckovic, Stefan; Irons, Tom J.P.; Savin, Andreas; Teale, Andrew M.; Gori-Giorgi, Paola

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Authors

Stefan Vuckovic

Tom J.P. Irons

Andreas Savin

ANDREW TEALE Andrew.Teale@nottingham.ac.uk
Professor of Computational and Theoretical Chemistry

Paola Gori-Giorgi



Abstract

The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange−correlation hole. These local models are more amenable to the construction of size-consistent approximations than their global counterparts. In this work we use accurate input local ingredients to assess the accuracy of a range of local interpolation models against accurate exchange−correlation energy densities. The importance of the strictly correlated electrons (SCE) functional describing the strong coupling limit is emphasized, enabling the corresponding interpolated functionals to treat strong correlation effects. In addition to exploring the performance of such models numerically for the helium and beryllium isoelectronic series and the dissociation of the hydrogen molecule, an approximate analytic model is presented for the initial slope of the local adiabatic connection. Comparisons are made with approaches based on global models, and prospects for future approximations based on the local adiabatic connection are discussed.

Citation

Vuckovic, S., Irons, T. J., Savin, A., Teale, A. M., & Gori-Giorgi, P. (2016). Exchange–Correlation Functionals via Local Interpolation along the Adiabatic Connection. Journal of Chemical Theory and Computation, 12(6), 2598-2610. https://doi.org/10.1021/acs.jctc.6b00177

Journal Article Type Article
Acceptance Date Apr 26, 2016
Online Publication Date May 17, 2016
Publication Date Jun 14, 2016
Deposit Date May 27, 2016
Publicly Available Date May 27, 2016
Journal Journal of Chemical Theory and Computation
Print ISSN 1549-9618
Electronic ISSN 1549-9626
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 12
Issue 6
Pages 2598-2610
DOI https://doi.org/10.1021/acs.jctc.6b00177
Public URL https://nottingham-repository.worktribe.com/output/783748
Publisher URL http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00177
Contract Date May 27, 2016

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