Hartree‐Fock calculation of cohesive energies and equilibrium lattice constants for solid Li and Be | Zendy

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Hartree‐Fock calculation of cohesive energies and equilibrium lattice constants for solid Li and Be

Author(s) -

Stoll H.,

Preuss H.

Publication year - 1975

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.560090503

Subject(s) - hartree–fock method , decoupling (probability) , lattice constant , fock matrix , reciprocal lattice , fock space , lattice (music) , chemistry , atomic physics , physics , quantum mechanics , computational chemistry , control engineering , diffraction , acoustics , engineering

A method is described for calculating cohesive energies of solids in the single‐determinant approximation including the full Hartree‐Fock exchange. The method involves ( 1 ) the construction of a rapidly convergent series in vectors of the direct and reciprocal lattice for the Fock matrix, ( 2 ) a decoupling procedure for the k ‐dependence of the Fock matrix, which works even in the case of strong interatomic overlap. An application to Li and Be is given. Agreement with experiment to 10% is achieved for the cohesive energies and to 5% for the equilibrium lattice constants.

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