An atoms in molecules approach to density functional theory
- 15 July 1981
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 75 (2) , 828-833
- https://doi.org/10.1063/1.442126
Abstract
The concept of an atom in a molecule is developed in the context of density functional theory and used to separate the energy of a molecule into intra-atomic and interatomic terms. The intra-atomic kinetic energy may then be calculated accurately in terms of one-electron orbitals while the interaction term is approximated by an explicit functional of the density. This formalism is applied to the molecules H2+ and H2 where it yields a self-consistent picture of a hydrogen atom in a molecule.Keywords
This publication has 22 references indexed in Scilit:
- "Thomas-Fermi-pseudopotential" approach for calculating the static properties of simple metalsPhysical Review B, 1980
- Effective-medium theory of chemical binding: Application to chemisorptionPhysical Review B, 1980
- Density functional approach to point defect properties of copper–germanium alloysPhysica Status Solidi (b), 1979
- An energy density functional-pseudopotential method for calculating the cohesive properties of metalsSolid State Communications, 1979
- Binding energy calculations for metal aggregatesZeitschrift für Physik B Condensed Matter, 1979
- Charge transfer and heat of formation in CsCl intermetallic compoundsJournal of Physics and Chemistry of Solids, 1978
- Charge transfer in alloysJournal of Physics F: Metal Physics, 1977
- Gradient expansion of the atomic kinetic energy functionalChemical Physics Letters, 1976
- A model for alkali chemisorptionSurface Science, 1976
- Inhomogeneous Electron GasPhysical Review B, 1964