Physical Sciences and Mathematics Commons^™

Force Field And Potential Due To The Fermi-Coulomb Hole Charge For Nonspherical-Density Atoms, Marlina Slamet, Viraht Sahni, Manoj K. Harbola

Physics Faculty Publications

In the work formalism for the determination of electronic structure, the exchange-correlation energy and (local) potential of the electrons both arise via Coulomb’s law from the same source, viz., the quantum-mechanical Fermi-Coulomb hole charge. The potential is the work W_xc(r) done to move an electron in the field of its Fermi-Coulomb hole and the energy is the interaction energy between the electronic and hole charge densities. For nonsymmetrical electronic density systems for which the curl of the field may not vanish, a local effective exchange-correlation potential W_xc^eff(r) is determined from the …