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A study of the AMO method as applied to the lithium metal. III. A method for calculating the total electronic energy of crystals in the LCAO approximation
Author(s) -
Sperber Gunnar
Publication year - 1973
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.560070309
Subject(s) - linear combination of atomic orbitals , hamiltonian (control theory) , wave function , lattice (music) , electronic structure , computational chemistry , chemistry , mathematics , mathematical analysis , quantum mechanics , physics , atomic orbital , electron , mathematical optimization , acoustics
A method is given for accurate calculation of the expectation value of the Hamiltonian of a crystal with respect to a single‐determinant wave function of LCAO type. The method is partly based on numerical integration over one Wigner‐Seitz cell. In principle, the calculations involve infinite summations over lattice sites; suitable truncation methods are devised.