Symmetry preserving optimised effective potential theory (application to atoms)

Abstract

In this paper, general symmetry properties of physical systems are used in order to produce a mapping of the external potential of a many electron system to its optimized effective potential (OEP). The so derived effective potential is used to calculate the OEP ground state energies and spin orbitals. Applications are made to atoms and ions and the results are compared to those of the exact Hartree-Fock approximation. The relative deviations from the exact HF theory (ΔE/E) are of the order of 10-4. The same holds for molecules. One of the features of the present theory is that the many electron wave functions derived by the present method, transform according to the irreducible representations of the exact states. © 2006 IOP Publishing Ltd.