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 $N$-electron…