Electronic Structure Methods for Complex Materials: The Orthogonalized Linear Combination of Atomic (BOK)
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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.
|Utgitt||2012||Forfatter||Paul Rulis, Wai-Yim Ching|
Oxford University Press
|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|