Hartree--Fock density matrix equation

Journal Article · Mon Nov 15 04:00:00 EST 1976 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.432831· OSTI ID:7337113

Cohen, L; Frishberg, C

An equation for the Hartree--Fock density matrix is discussed and the possibility of solving this equation directly for the density matrix instead of solving the Hartree--Fock equation for orbitals is considered. Toward that end the density matrix is expanded in a finite basis to obtain the matrix representative equation. The closed shell case is considered. Two numerical schemes are developed and applied to a number of examples. One example is given where the standard orbital method does not converge while the method presented here does. (AIP)

• Research Organization: Department of Physics and Astronomy, University of North Carolina, Chapel Hill, North Carolina 27514
• OSTI ID: 7337113
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 65:10; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
DENSITY MATRIX
ELECTRONIC STRUCTURE
HARTREE-FOCK METHOD
ITERATIVE METHODS
MATRICES
NUMERICAL SOLUTION