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Density-functional thermochemistry. III. The role of exact exchange
Despite the remarkable thermochemical accuracy of Kohn–Sham density‐functional theories with gradient corrections for exchange‐correlation [see, for example, A. D. Becke, J. Chem. Phys. 96, 2155Expand
A New Mixing of Hartree-Fock and Local Density-Functional Theories
Previous attempts to combine Hartree–Fock theory with local density‐functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories thatExpand
A Simple Measure of Electron Localization in Atomic and Molecular-Systems
We introduce in this work a new approach to the identification of localized electronic groups in atomic and molecular systems. Our approach is based on local behavior of the Hartree–FockExpand
A multicenter numerical integration scheme for polyatomic molecules
We propose a simple scheme for decomposition of molecular functions into single‐center components. The problem of three‐dimensional integration in molecular systems thus reduces to a sum ofExpand
Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing
A new dynamical correlation functional is constructed subject to a small number of simple, yet key, requirements not all satisfied by existing functionals in the literature. The new functional givesExpand
Perspective: Fifty years of density-functional theory in chemical physics.
  • A. Becke
  • Physics, Medicine
  • The Journal of chemical physics
  • 1 April 2014
This Perspective outlines the history, basic concepts, and present status of KS-DFT in chemical physics, and offers suggestions for its future development. Expand
Density Functional Calculations of Molecular Bond Energies
The calculation of molecular bond energies is a sensitive test of exchange‐correlation approximations in density functional theory. The well known local density approximation (LDA) gives excellentExpand
Density-functional thermochemistry. I. The effect of the exchange-only gradient correction
Previous work by the author on diatomic molecules and by others on polyatomic systems has revealed that Kohn–Sham density‐functional theory with ‘‘gradient corrected’’ exchange‐correlationExpand
A simple effective potential for exchange.
A remarkably simple approximate effective potential is found that closely resembles the Talman-Shadwick potential in atoms and depends only on total densities and requires no two-electron integrals. Expand