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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…
physics.chem-ph2018
Optimal power series expansions of the Kohn-Sham potential
Timothy J. Callow, Nikitas I. Gidopoulos
A fundamental weakness of density functional theory (DFT) is the difficulty in making systematic improvements to approximations for the exchange and correlation functionals. In thi…