๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Hartree-fock density matrix equation: Open-shell systems

โœ Scribed by C. Frishberg; L. Cohen; P. Blumenau

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
179 KB
Volume
18
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

โœฆ Synopsis

We present a density matrix formulation of the spin-polarized Hartree-Fock method. The Hartree-Fcck density matrix equation is generalized to treat open-shell systems that can be described by a single determinant. The "eigenmatrix" equation breaks up into two equations, one for the density matrix describing the electrons with a-spin, the other for the @-spin density matrix. As an example, the resulting equations are solved for the lithium atom by the method of inverse iteration.

๐Ÿ“œ SIMILAR VOLUMES

Coupled hartreeโ€“fock calculation of stat
Coupled hartreeโ€“fock calculation of static and shielding factors for open shell atomic systems
โœ A. Gupta; H. P. Roy; P. K. Mukherjee ๐Ÿ“‚ Article ๐Ÿ“… 1975 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 335 KB

## Abstract In this paper a calculation of the static quadrupole polarizabilities and the shielding factors of the atoms and ions of the 2__p__ open shell systems is presented. A fully coupled Hartreeโ€“Fock method using the Roothaan formalism is adopted. Calculations have been done for the ground as