Physics – Condensed Matter – Other Condensed Matter
Scientific paper
2004-02-10
Modern Physics Letters B, {\bf 18}, 73 (2004)
Physics
Condensed Matter
Other Condensed Matter
Accepted for publication in Modern Physics Letters B (2004)
Scientific paper
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned. This review summarizes motivation for extending current DFT to include nonlocal one-electron potentials, and proposes methodology for implementation of the theory. The theoretical model, orbital functional theory (OFT), is shown to be exact in principle for the general N-electron problem. In practice it must depend on a parametrized correlation energy functional. Functionals are proposed suitable for short-range Coulomb-cusp correlation and for long-range polarization response correlation. A linearized variational cellular method (LVCM) is proposed as a common formalism for molecules and solids. Implementation of nonlocal potentials is reduced to independent calculations for each inequivalent atomic cell.
No associations
LandOfFree
Beyond density functional theory: the domestication of nonlocal potentials 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 Beyond density functional theory: the domestication of nonlocal potentials, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Beyond density functional theory: the domestication of nonlocal potentials will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-167673