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Bounds on the overlap of the Hartree-Fock, optimized effective potential, and density functional approximations with the exact energy eigenstates.
- Source :
-
Journal of Chemical Physics . 5/28/2006, Vol. 124 Issue 20, p204109. 6p. 1 Graph. - Publication Year :
- 2006
-
Abstract
- In this paper, we examine the limits of accuracy of the single determinant approximations (Hartree-Fock, optimized effective potential, and density functional theory) to the exact energy eigenstates of many electron systems. We show that an approximate Slater determinant of Sz=M gives maximum accuracy for states with S=M, provided that perturbation theory for the spin up minus spin down potential is applicable. The overlap with the exact energy eigenstates with S≠M is much smaller. Therefore, for the case that the emphasis is on wave functions, one must use symmetry preserving theories, although this is at the expense of accuracy in energy. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 124
- Issue :
- 20
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 21064348
- Full Text :
- https://doi.org/10.1063/1.2204601