Abstract
AbstractPair density functional theory is extended to excited states of Coulomb systems. It is shown that the pair density determines the Hamiltonian of the Coulomb system. A universal kinetic energy functional appropriate for the ground and all bound excited states is defined. The Euler equation can be rewritten as a two-particle auxiliary equation in which the unknown Pauli-like potential should be approximated.
Funder
National Research, Development and Innovation Fund of Hungary
University of Debrecen
Publisher
Springer Science and Business Media LLC
Subject
Physical and Theoretical Chemistry