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 | Zendy

Sperber Gunnar | Zendy

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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.

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