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    Relationship between Unrestricted and Extended Hartree-Fock Wave Functions as Function of Number of Electrons

    F. Martino and J. Ladik*

    • Physics Department, City College of the City University of New York, New York, New York 10031

    • *Permanent address: Central Research Institute for Chemistry of the Hungarian Academy of Sciences, Budapest, Hungary.
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    Phys. Rev. A 3, 862 – Published 1 March, 1971

    DOI: https://doi.org/10.1103/PhysRevA.3.862

    Abstract

    The justification of the use of unprojected many-electron wave functions for solids and large molecules is examined from the point of view of an extended Hartree-Fock method in the one-λ approximation presented in previous papers. It is shown that, in the limit of a large number of electrons, the Hartree-Fock operators are the same for the projected and unprojected case. It is further shown that the expectation value of purely spatial operators for the projected and unprojected functions are equal in this limit. Graphs of the differences of the relevant quantities as a function of number of electrons are given.

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    Phys. Rev. A 3, 862– Published 1 March, 1971
    • Received 28 July 1970

    © 1971 American Physical Society

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