Hartree--Fock expectation values
Journal Article
·
· Rev. Mex. Fis., v. 22, no. 1-2, pp. 215-220
OSTI ID:4383821
A discussion of the accuracy of the expectation values of oneelectron operators using Hartree-- Fock versus exact eigenfunctions is given. Some results from the literature for atoms and also calculated values in simple model systems are analyzed showing that the overall trends usually assumed do exist, but that in many cases important exceptions for particular operators arise. Such exceptions are related to some well defined characteristics of Hartree-- Fock functions in turn associated to the analytical behavior of the potentials involved and to general aspects such as the validity of the Virial Theorem and the co-existence of one- and two-electron terms in the hamiltonian. All these aspects combine to produce important amplifications or reductions in the errors of Hartree-- Fock values for certain operators. (auth)
- Research Organization:
- Univ. of Texas, Austin
- NSA Number:
- NSA-29-011191
- OSTI ID:
- 4383821
- Journal Information:
- Rev. Mex. Fis., v. 22, no. 1-2, pp. 215-220, Journal Name: Rev. Mex. Fis., v. 22, no. 1-2, pp. 215-220; ISSN RMXFA
- Country of Publication:
- Country unknown/Code not available
- Language:
- English
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