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 de
Density matrix approach to the Hartree-Fock problem
β Scribed by Peltier, S. ;Piastino, A.
- Publisher
- Springer
- Year
- 1981
- Tongue
- English
- Weight
- 486 KB
- Volume
- 300
- Category
- Article
- ISSN
- 1434-601X
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A systematic procedure is proposed in order to look for non-plane-wave solutions to the Hartree-Fock equations in the thermodynamic limit. The corresponding Hartree-Fock states are seen to arise as the self-consistent eigenvectors of a special matrix, as in Roothaan's method. The attractive delta pr
The Hartrec-Pock problem is i.nvcstig&ed by examining the symmetry properrics of the SC F spin-orbit&. These can be classified ;LS closed-shell, open-sheil or general spin-orbit& accordin:: to the commutation rules satisfied by their one-electron sCF hamiltoniarrs. The effect of symmetry-brcakmg in