Abstract
A number of methods, going beyond pair-potentials, now exist for calculation of the structural and electronic properties of materials. These range from the use of classical many-body atomic potentials to the semiempirical quantum approaches to parameter-free ab initio methods.1 Among the first-principles methods, basically one of the following two approaches is employed in treating many-electron correlations: (1) the Hartree-Fock plus correlation corrections approach or (2) the local density functional formalism (LDA). The LDA is by far the more commonly employed approach. The Hartree-Fock-plus-corrections calculations have been mostly restricted to the lighter elements and to binding energies.
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