Electronic Structure Methods for Complex Materials: The orthogonalized linear combination of atomic orbitals - Hardcover

Ching, Wai-Yim; Rulis, Paul

 
9780199575800: Electronic Structure Methods for Complex Materials: The orthogonalized linear combination of atomic orbitals
Hardcover
ISBN 10: 0199575800 ISBN 13: 9780199575800
Publisher: OUP Oxford, 2012

Synopsis

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.

"synopsis" may belong to another edition of this title.

About the Author

Wai-Yim Ching is Curators' Professor of Physics at the University of Missouri, Kansas City.


Paul Rulis is an Assistant Professor of Physics at the University of Missouri, Kansas City.

"About this title" may belong to another edition of this title.

Publisher
OUP Oxford
Publication date
2012
Language
English
ISBN 10 
0199575800
ISBN 13 
9780199575800
Binding
Hardcover
Number of pages
326