The strongly interacting limit of density functional theory has attracted considerable attention recently due to its ability to deal with the difficult strong correlation problem. Recent work [S. Vuckovic and P. Gori-Giorgi, J. Phys. Chem. Lett. 8, 2799–2805 (2017)] introduced the “multiple radii functional” (MRF) approximation, inspired by this limit, which is designed to work well for strong correlations between dissociated fragments. Here, we analyze the MRF in exactly solvable one-dimensional molecules to uncover how it matches and deviates from exact results and use range-separation of the Coulomb potential in both exact and approximate theory to explore how this varies in space. We show that range-separated treatment of the MRF can offer advantages over a full treatment, by using MRF for short-ranged and/or midranged interactions only. Our work opens a path to new approximations incorporating the MRF, amongst other ingredients.
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14 November 2019
Research Article|
November 08 2019
Range-separation and the multiple radii functional approximation inspired by the strongly interacting limit of density functional theory
Tim Gould
;
Tim Gould
a)
1
Qld Micro- and Nanotechnology Centre, Griffith University
, Nathan, Qld 4111, Australia
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Stefan Vuckovic
Stefan Vuckovic
b)
2
Department of Chemistry, University of California
, Irvine, California 92697, USA
Search for other works by this author on:
Tim Gould
1,a)
Stefan Vuckovic
2,b)
1
Qld Micro- and Nanotechnology Centre, Griffith University
, Nathan, Qld 4111, Australia
2
Department of Chemistry, University of California
, Irvine, California 92697, USA
a)
Electronic mail: [email protected]
b)
Electronic mail: [email protected]
J. Chem. Phys. 151, 184101 (2019)
Article history
Received:
August 27 2019
Accepted:
October 14 2019
Citation
Tim Gould, Stefan Vuckovic; Range-separation and the multiple radii functional approximation inspired by the strongly interacting limit of density functional theory. J. Chem. Phys. 14 November 2019; 151 (18): 184101. https://doi.org/10.1063/1.5125692
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