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  • The Augmented Spherical Wave Method: A Comprehensive Treatment (2nd Edition)

The Augmented Spherical Wave Method: A Comprehensive Treatment (2nd Edition)

2nd Edition
Book Info
Year: 2013
Pages: 379
Language: English
Series: English
DOI: 10.1007/978-3-642-25864-0
ISBN: 9783642258633,9783642258640
TAG: Physics

The Augmented Spherical Wave (ASW) method is one of the most powerful approaches to handle the requirements of finite basis sets in DFT calculations. It is particularly suited for the calculation of the electronic, magnetic, and optical properties of solid-state materials. Recent developments allow application, in addition, to the elastic properties and phonon spectra. Due to the localized nature of the ASW basis set these properties can be easily interpreted in terms of atomic-like orbitals.

The book addresses all those who want to learn about methods for electronic structure calculations and the ASW method in particular.

This new edition has been thoroughly revised and extended. In particular, a chapter on the new, both very efficient and accurate spherical-wave based full potential ASW method has been added.

Front Matter....Pages I-XV
Introduction....Pages 1-4
The Standard ASW Method....Pages 5-44
Envelope Functions and Structure Constants....Pages 45-111
The Plane-Wave Based Full-Potential ASW Method....Pages 113-172
The Spherical-Wave Based Full-Potential ASW Method....Pages 173-240
Details of the Standard ASW Method....Pages 241-262
Details of the Envelope Functions....Pages 263-308
Details of the Full-Potential ASW Methods....Pages 309-323
Brillouin-Zone Integration....Pages 325-370
Back Matter....Pages 371-379

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