Quantum mechanical methods are being used increasingly to probe the properties of materials. Of particular importance is the behavior of localized states defects or impurities which commonly control the spectroscopic transport, thermodynamic and mechanical properties of crystalline solids. This volume surveys the current range of techniques and their applications, with the papers grouped according to methodology: Hartree-Fock, local density approximation, semiempirical and interatomic potentials. Several of the papers were originally presented at an international conference on quantum chemistry, held in Riga, Latvia, November 1990. No index. Acidic paper. Annotation copyright Book News, Inc. Portland, Or.
Hartree-Fock methodology in solid state theory, I.V. Aberenkov and I.M.
Antanova; the green function method in the modelling of the scanning tunnel
microscope, V.L. Bulatov and A.K. Kazansky; adsorption and reactions at
surfaces, E.A. Colboum; how to tell a defect about the bulk; a survey of
embedding methods, A.J. Fisher; theory of defects and defect processes in
silicon dioxide and the silicon-silicon dioxide interface, W.B. Fowler;
anionic polarizability in halides and calcogenides, P.W. Fowler and P. Tole;
a comparison of quantum cluster and simulation methodologies for studying
defects in insulating solids, R.W. Grimes and C.R.A. Catlow; on the
calculation of defect Gibbs energies from ionic crystals, P.W. Jacobs;
short-range polarization in insulators, G.D. Mahan; ab-initio Hartree-Fock
perturbed-cluster treatment of local defects in crystals - application to
carbon impurities in silicon, C. Pisani et al; nonlinear optical constants in
alkali halide crystals, K.R. Subbaswamy; theory of scanning tunnelling and
microscopy and spectroscopy based in the local density functional approach,
M. Tsukada et al; embedded quantum cluster simulation of point defects and
electronic band structures of ionic crystals, J.M. Vail et al; and others.
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