Nonlocal potentials for short-range electronic correlation in atoms, molecules, and solids

Details Nonlocal potentials for short-range electronic correlation in atoms, molecules, and solids Nonlocal potentials for short-range electronic correlation in atoms, molecules, and solids

2003-10-06

arxiv.org/abs/cond-mat/0310117v1

Physics

Condensed Matter

5pp Submitted to Int. J. Quantum Chem

Scientific paper

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.

Affiliated with

Also associated with

No associations

Rating

Nonlocal potentials for short-range electronic correlation in atoms, molecules, and solids does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Nonlocal potentials for short-range electronic correlation in atoms, molecules, and solids, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Nonlocal potentials for short-range electronic correlation in atoms, molecules, and solids will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-344504