The Exchange-only Self-consistent Field Procedure in the Local-Scaling Version of Density Functional Theory: Some Theoretical and Practical Considerations

Abstract

The independent particle model of electronic structure is considered in the context of the local-scaling transformation version of density functional theory. In particular, the intra-orbit energy optimization is discussed in terms of density, square-root of the density and orbital variations. The decomposition of the exchange-only correlation potential within a given orbit is elucidated and an approximate scheme based on its replacement by the exchange-energy density functional is advanced. Finally, a procedure based on combined position-momentum optimizations of the energy represented by functionals of the one-particle densities in position and momentum spaces is introduced for the purpose of carrying out inter-orbit optimizations.