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

Loading full text...

Similar articles

Loading recommendations...

x1

Lattice Density-Functional Theory for Quantum Chemistry

Click on play to start listening