291 research outputs found
Beyond density functional theory: the domestication of nonlocal potentials
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.Comment: Accepted for publication in Modern Physics Letters B (2004
Density-functional formulas for atomic electronic energy components in terms of moments of the electron density
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