Abstract
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 that maintains their simplicity and computational efficiency, and yet greatly improves their predictive power. Very encouraging results of tests on atomization energies, ionization potentials, and proton affinities are reported, and the potential for future development is discussed.
Keywords
SimplicityDensity functional theoryHartree–Fock methodMixing (physics)Coupling (piping)IonizationProtonComputational chemistryStatistical physicsChemistryPhysicsQuantum mechanicsMaterials scienceIon
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Publication Info
- Year
- 1993
- Type
- article
- Volume
- 98
- Issue
- 2
- Pages
- 1372-1377
- Citations
- 16059
- Access
- Closed
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Cite This
Axel D. Becke
(1993).
A new mixing of Hartree–Fock and local density-functional theories.
The Journal of Chemical Physics
, 98
(2)
, 1372-1377.
https://doi.org/10.1063/1.464304
Identifiers
- DOI
- 10.1063/1.464304