Abstract
Exact pieces of information on the adiabatic connection integrand, λ, which allows evaluation of the exchange-correlation energy of Kohn-Sham density functional theory, can be extracted from the leading terms in the strong coupling limit (λ → ∞, where λ is the strength of the electron-electron interaction). In this work, we first compare the theoretical prediction for the two leading terms in the strong coupling limit with data obtained via numerical implementation of the exact Levy functional in the simple case of two electrons confined in one dimension, confirming the asymptotic exactness of these two terms. We then carry out a first study on the incorporation of the Fermionic statistics at large coupling λ, both numerical and theoretical, confirming that spin effects enter at orders ~e-λ.
Original language | English |
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Pages (from-to) | 6089-6100 |
Number of pages | 12 |
Journal | Journal of Chemical Theory and Computation |
Volume | 13 |
Issue number | 12 |
DOIs | |
Publication status | Published - 12 Dec 2017 |
Funding
Financial support was provided by the European Research Council under H2020/ERC Consolidator Grant corr-DFT [Grant Number 648932]. P.M.S. acknowledges funding from MINECO Grant No. FIS2015-64886-C5-5-P.
Funders | Funder number |
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Horizon 2020 Framework Programme | 648932 |
European Research Council | |
Ministerio de Economía y Competitividad | FIS2015-64886-C5-5-P |