2003/10/06 by R. K. Nesbet, Nesbet, R. K.
Physics and Astronomy · #Advanced Chemical Physics Studies #Condensed Matter (cond-mat) #FOS: Physical sciences #Rare-earth and actinide compounds #Surface and Thin Film Phenomena #cond-mat
paper · pdf · doi:10.48550/arxiv.cond-mat/0310117
5pp Submitted to Int. J. Quantum Chem
arxiv created 2003/10/06 · openalex publication_date 2003/10/06 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Extending density functional theory (DFT) to an \it ab initio orbital functional theory (OFT) requires new methodology for nonlocal exchange and correlation potentials. This paper describes such modifications to a standard Dirac-Slater atomic program. Unrestricted Hartree-Fock (UHF) theory is extended by a modified Colle-Salvetti Ansatz for short-range electronic correlation. Results are reported for atoms He-Ne. Values of parameters needed for similar calculations on molecules and solids are reported. Implementation of nonlocal exchange and correlation for such extended systems, using multiple scattering theory to connect independent calculations in space-filling atomic cells, is discussed.