10 citations · 33 across the 6 of their papers we have counts for
4 papers · 1 filter
Effective local potentials for density and density-matrix functional approximations with non-negative screening density
Thomas C. Pitts, Sofia Bousiadi, Nikitas I. Gidopoulos +1
A way to improve the accuracy of the spectral properties in density functional theory (DFT) is to impose constraints on the effective, Kohn-Sham (KS), local potential [J. Chem. Phy…
Generalised Kohn-Sham equations with accurate total energy and single-particle eigenvalue spectrum
Thomas C. Pitts, Nektarios N. Lathiotakis, Nikitas I. Gidopoulos
We propose a new generalised Kohn-Sham or constrained hybrid method, where the exchange potential is the (equally weighted) average of the nonlocal Fock exchange term and the self-…
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…
Performance of the Constrained Minimization of the Total Energy in Density Functional Approximations: the Electron Repulsion Density and Potential
Tom Pitts, Nikitas I. Gidopoulos, Nektarios N. Lathiotakis
In the constrained minimization method of Gidopoulos and Lathiotakis (J. Chem. Phys. 136, 224109), the Hartree exchange and correlation Kohn-Sham potential of a finite -electron…