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physics.chem-ph2020
Improving the exchange and correlation potential in density functional approximations through constraints
Timothy J. Callow, Benjamin J. Pearce, Tom Pitts +3
We review and expand on our work to impose constraints on the effective Kohn Sham (KS) potential of local and semi-local density functional approximations. In this work, we relax a…
physics.chem-ph2020
Density-inversion method for the Kohn-Sham potential: role of the screening density
Timothy J. Callow, Nektarios N. Lathiotakis, Nikitas I. Gidopoulos
We present a method to invert a given density and find the Kohn-Sham (KS) potential in Density Functional Theory (DFT) which shares that density. Our method employs the concept of…