Nonadditive kinetic potentials from inverted Kohn-Sham problem

Second order kinetic Kohn-Sham lattice model

In this work we introduce a new semi-implicit second order correction scheme to the kinetic KohnSham lattice model. The new approach is validated by performing realistic exchange-correlation energy calculations of atoms and dimers of the first two rows of the periodic table finding good agreement with the expected values. Additionally we simulate the ethane molecule where we recover the bond le...

On the Kohn-Sham equations with periodic background potentials

We study the question of existence and uniqueness for the finite temperature Kohn-Sham equations. For finite volumes, a unique soluion is shown to exists if the effective potential satisfies a set of general conditions and the coupling constant is smaller than a certain value. For periodic background potentials, this value is proven to be volume independent. In this case, the finite volume solu...

Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory

Reduction of Electronic Wave Functions to Kohn-Sham Effective Potentials.

A method for calculating the Kohn-Sham exchange-correlation potential v(XC)(r) from a given electronic wave function is devised and implemented. It requires on input one- and two-electron reduced density matrices and involves construction of the generalized Fock matrix. The method is free from numerical limitations and basis-set artifacts of conventional schemes for constructing v(XC)(r) in whi...

Poisson equation in the Kohn-Sham Coulomb problem.

We apply the Poisson equation to the quantum mechanical Coulomb problem for many-particle systems. By introducing a suitable basis set, the two-electron Coulomb integrals become simple overlaps. This offers the possibility of very rapid linear-scaling treatment of the Coulomb contribution to Kohn-Sham theory.