Electronic Structure Methods for Complex Materials: The Orthogonalized Linear Combination of Atomic (BOK)

Wai-Yim Ching, Paul Rulis

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Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and theoreticians alike. This book highlights the extensive contributions that the DFT-based OLCAO method has made to progress in this field, and it demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems. A brief historical account and introduction to the elements of the theory set the stage for discussions on semiconductors, insulators, crystalline metals and alloys, complex crystals, non-crystalline solids and liquids, microstructure containing systems and those containing impurities, defects, and surfaces, biomolecular systems, and the technique of ab initio core level spectroscopy calculation.

Produktfakta

Språk Engelsk Engelsk Innbinding Innbundet
Utgitt 2012 Forfatter Paul Rulis, Wai-Yim Ching
Forlag
Oxford University Press
ISBN 9780199575800
Antall sider 328 Dimensjoner 19,6cm x 24,8cm x 2,4cm
Vekt 790 gram Leverandør Bertram Trading Ltd
Emner og form Condensed matter physics (liquid state & solid state physics), Materials science, Solid state chemistry, Statistical physics