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Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke

Abstract

Current gradient-corrected density-functional approximations for the exchange energies of atomic and molecular systems fail to reproduce the correct 1/r asymptotic behavior of the exchange-energy density. Here we report a gradient-corrected exchange-energy functional with the proper asymptotic limit. Our functional, containing only one parameter, fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.

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Key concepts: Hybrid functional, Limit (mathematics), Physics, Density functional theory, Energy (signal processing), Energy functional, Variety (cybernetics), Local-density approximation