Abstract
Abstract A discussion is given of the problems involved in computing the total energy, using local density functional methods, of a cluster of atoms with a real space basis set of Gaussian orbitals. Particular attention is given to the methods used to evaluate the Hartree and exhange-correlation energies and their potentials. Several applications are described: molecular structures and properties, the bond lengths and dynamic properties of bulk silicon and diamond, the local vibratory mode of carbon in silicon, and the structures of H and H related complexes in diamond and gallium arsenide.
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