Lattice density-functional theory for quantum chemistry

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Abstract

We propose a lattice density-functional theory for ab initio quantum chemistry or physics as a route to an efficient approach that approximates the full configuration interaction energy and orbital occupations for molecules with strongly correlated electrons. We build on lattice density-functional theory for the Hubbard model by deriving Kohn-Sham equations for a reduced then full quantum chemistry Hamiltonian and demonstrate the method on the potential energy curves for the challenging problem of modeling elongating bonds in a linear chain of six hydrogen atoms. Here the accuracy of the Bethe-ansatz local-density approximation is tested for this quantum chemistry system, and we find that, despite this approximate functional being designed for the Hubbard model, the shapes of the potential curves generally agree with the full configuration interaction results. Although there is a discrepancy for very stretched bonds, it is lower than when using standard density-functional theory with the local-density approximation.
Original languageEnglish
Article number165118
JournalPhysical Review B
Volume99
Issue number16
DOIs
Publication statusPublished - 15 Apr 2019

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