An energy functional of electron-pair density
Open Access
- 15 October 1990
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 93 (8) , 5856-5861
- https://doi.org/10.1063/1.459581
Abstract
The electron-pair (or intracule) density is the probability density function for an interelectronic vector and is intimately related to the electron correlation in many-electron systems. Based on the local scaling method, a theory is presented for the direct variational determination of the electron-pair density. Illustrative applications are given for the ground state of the helium atom. Simple electron-pair density functions are reported which compare quantitatively with the exact density.Keywords
This publication has 16 references indexed in Scilit:
- Point transformations applied to density-functional calculationsPhysical Review A, 1990
- Orbital improvement by overall and local scaling: A simple exampleJournal of Chemical Education, 1989
- On generalised Hall transformationsJournal of Physics B: Atomic, Molecular and Optical Physics, 1989
- The Hartree–Fock ground state of atomic two‐electron systems and the Wilson–Silverstone 1s orbitalInternational Journal of Quantum Chemistry, 1988
- Method of local‐scaling transformations and density functional theory in quantum chemistry. II. The procedure for reproducing a many‐electron wave function from x‐ray diffraction data on one‐electron densityInternational Journal of Quantum Chemistry, 1987
- Many-electron energy-density-functional theory: Point transformations and one-electron densitiesPhysical Review A, 1987
- Method of local‐scaling transformations and density‐functional theory in quantum chemistryInternational Journal of Quantum Chemistry, 1986
- Electron Correlation in the Ground State of HeliumProceedings of the Physical Society, 1961
- Improved Atomic Wave Functions using a Functional TransformationProceedings of the Physical Society, 1960
- Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational InteractionPhysical Review B, 1955