Published October 15, 1988 | Version v1
Journal article

Density driven self-consistent field method. I. Derivation and basic properties

  • 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