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Hartree‐like methods in electronic structure theory
Author(s) -
Harris Frank E.
Publication year - 1978
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560130204
Subject(s) - hartree , electronic structure , electronic correlation , basis (linear algebra) , hartree–fock method , statistical physics , energy (signal processing) , physics , computational chemistry , electron , quantum mechanics , mathematics , chemistry , geometry
We consider the “Hartree Problem,” here defined as the problem of finding the orthogonal one‐electron states which in a single determinant minimize the electronic energy, excluding exchange contributions. These states may provide a useful basis for correlation‐energy studies. It is shown how the “Hartree Problem,” although superficially not of pseudoeigenvalue form, can nevertheless be cast in such a form and solved by an iterative diagonalization process.