Progress at the interface of wave-function and density-functional theories

Journal Article · Fri Apr 15 04:00:00 EDT 2011 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.83.040502· OSTI ID:21544540

Gidopoulos, Nikitas I ^[1]

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1. ISIS, Rutherford Appleton Laboratory, STFC, Didcot, OX11 0QX, Oxon (United Kingdom)

The Kohn-Sham (KS) potential of density-functional theory (DFT) emerges as the minimizing effective potential in a variational scheme that does not involve fixing the unknown single-electron density. Using Rayleigh Schroedinger (RS) perturbation theory (PT), we construct ab initio approximations for the energy difference, the minimization of which determines the KS potential directly - thereby bypassing DFT's traditional algorithm to search for the density that minimizes the total energy. From second-order RS PT, we obtain variationally stable energy differences to be minimized, solving the severe problem of variational collapse of orbital-dependent exchange-correlation functionals based on second-order RS PT.

• OSTI ID: 21544540
• Journal Information: Physical Review. A, Journal Name: Physical Review. A Journal Issue: 4 Vol. 83; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

70 PLASMA PHYSICS AND FUSION TECHNOLOGY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ALGORITHMS
APPROXIMATIONS
CALCULATION METHODS
DENSITY FUNCTIONAL METHOD
ELECTRON DENSITY
EXCHANGE INTERACTIONS
FUNCTIONALS
FUNCTIONS
INTERACTIONS
MATHEMATICAL LOGIC
PERTURBATION THEORY
POTENTIALS
RAYLEIGH-SCHROEDINGER FORMULA
VARIATIONAL METHODS
WAVE FUNCTIONS