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Iteration of the Schrödinger equation starting from Hartree–Fock wave functions
Author(s) -
Avery John,
Antonsen Frank
Publication year - 1992
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.560420108
Subject(s) - wave function , hartree–fock method , iterated function , schrödinger equation , basis function , function (biology) , physics , basis (linear algebra) , mathematical physics , quantum mechanics , quantum electrodynamics , mathematical analysis , mathematics , geometry , evolutionary biology , biology
Methods are discussed for iterating the many‐particle Schrödinger equation starting from Hartree–Fock wave functions. It is shown that when the Hartree–Fock wave function is expressed as a linear combination of the appropriate basis functions in hyperspherical coordinates the hyperangular integrals needed for iteration can be evaluated analytically. It is also shown that the first‐iterated solutions contain terms corresponding to angular correlation.