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Lattice Density-Functional Theory for Quantum Chemistry

By J. Coe
We propose a lattice density-functional theory for {\it 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... Show more
February 28, 2019
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Lattice Density-Functional Theory for Quantum Chemistry
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