Published October 15, 1988
| Version v1
Journal article
Density driven self-consistent field method. I. Derivation and basic properties
Creators
- 1. Los Alamos National Laboratory, Theoretical Division, Group T-12, MS J569, Los Alamos, New Mexico 87545
Description
An explicit Schroedinger-like equation for the Hartree--Fock density amplitude (square root of the electron density) is derived. The potential contains a classical electrostatic part as well as the exclusion potential that arises from the Fermi statistics of the electrons. The exclusion potential is explicitly determined by solving a system of equations for auxiliary functions. Basic features of the new approach are discussed and its equivalence to the standard HF method is demonstrated
Additional details
Publishing Information
- Journal Title
- Journal of Chemical Physics
- Journal Volume
- 89
- Journal Issue
- 8
- Series
- J. Chem. Phys.
- Journal Page Range
- 4871-4874
- ISSN
- 0021-9606
- CODEN
- JCPSA
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 20000273
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS; S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Descriptors DEI
- ATOMS; ELECTRON DENSITY; ELECTRONIC STRUCTURE; FERMI STATISTICS; HARTREE-FOCK METHOD; MOLECULES; SELF-CONSISTENT FIELD