ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560090503
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