Electronic Structure Methods For Complex Materials

Author: Wai-Yim Ching
Publisher: OUP Oxford
ISBN: 0191635065
Size: 73.72 MB
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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.

Density Functional Theory Of Molecules Clusters And Solids

Author: D.E. Ellis
Publisher: Springer Science & Business Media
ISBN: 9401104875
Size: 28.56 MB
Format: PDF, ePub
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Rapid advances are taking place in the application of density functional theory (DFT) to describe complex electronic structures, to accurately treat large systems and to predict physical and chemical properties. Both theoretical content and computational methodology are developing at a pace which offers researchers new opportunities in areas such as quantum chemistry, cluster science, and solid state physics. This volume contains ten contributions by leading scientists in the field and provides an authoritative overview of the most important developments. The book focuses on the following themes: determining adequate approximations for the many-body problem of electronic correlations; how to transform these approximations into computational algorithms; applications to discover and predict properties of electronic systems; and developing the theory. For researchers in surface chemistry, catalysis, ceramics and inorganic chemistry.

Grain Boundary Engineering In Ceramics

Author: Taketo Sakuma
Publisher: Wiley-Blackwell
ISBN:
Size: 39.12 MB
Format: PDF, Kindle
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One of the key technologies needed to understand and develop the mechanical and electrical properties of ceramics is the field of grain boundary engineering. This book covers new developments in this important field and addresses topics from grain boundary phenomena to grain boundary quantum structures, including the development of new techniques such as multifunctional electronmicroscopes, various kinds of spectroscopic analysis, and first principles calculations.