A local Fock-exchange potential in Kohn-Sham equations

Abstract

We derive and employ a local potential to represent the Fock exchange operator in electronic single-particle equations. This local Fock-exchange (LFX) potential is very similar to the exact exchange (EXX) potential in density functional theory (DFT). The practical software implementation of the two potentials (LFX and EXX) yields robust and accurate results for a variety of systems (semiconductors, transition metal oxides) where Hartree Fock and popular approximations of DFT typically fail. This includes examples traditionally considered qualitatively inaccessible to calculations that omit correlation.

References in corpus (8)

• Simple iterative construction of the optimized effective potential for orbital functionals, including exact exchange
• There are No Unfilled Shells in Hartree-Fock Theory
• Exact-exchange density-functional calculations for noble-gas solids
• Accurate and efficient approximation to the optimized effective potential for exchange
• Constraining density functional approximations to yield self-interaction free potentials
• Nonanalyticity of the optimized effective potential with finite basis sets
• Optimized Effective Potential Using The Hylleraas Variational Method
• A correction for the Hartree-Fock Density of States for Jellium without Screening

Cited by in corpus (8)

• Improved method for generating exchange-correlation potentials from electronic wave functions
• Universal nature of different methods of obtaining the exact Kohn-Sham exchange-correlation potential for a given density
• Density-inversion method for the Kohn-Sham potential: role of the screening density
• Accurate Kohn-Sham auxiliary system from the ground state density of solids
• Accurate effective potential for density amplitude and the corresponding Kohn-Sham exchange-correlation potential calculated from approximate wavefunctions
• Local Exchange-Correlation Potentials by Density Inversion in Solids
• Optimal power series expansions of the Kohn-Sham potential
• Using random numbers to obtain Kohn-Sham potential for a given density