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...
Publications
6 shownNumerical solution of Poisson’s equation in polyatomic molecules
We have developed a completely numerical scheme for solution of Poisson’s equation in multicenter systems. We are thus able to numerically calculate the Coulomb potential of arb...
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. Che...
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 th...
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-...
Density-functional thermochemistry. II. The effect of the Perdew–Wang generalized-gradient correlation correction
In an earlier paper [A. D. Becke, J. Chem. Phys. 96, 2155 (1992)], Kohn–Sham density-functional calculations of the total atomization energies of the 55 molecules of the Gaussia...
Frequent Co-Authors
Researcher Info
- h-index
- 6
- Publications
- 6
- Citations
- 124,331
- Institution
- Queen's University
External Links
Identifiers
- ORCID
- 0000-0002-6668-7728
Impact Metrics
h-index
6
h-index: Number of publications with at least h citations each.