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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.