Franklin

The Augmented Spherical Wave Method : A Comprehensive Treatment / by Volker Eyert.

Author/Creator:
Eyert, Volker. author., Author,
Edition:
2nd ed. 2013.
Publication:
Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2013.
Series:
Lecture Notes in Physics, 0075-8450 ; 849
Lecture Notes in Physics, 0075-8450 ; 849
Format/Description:
Book
1 online resource (XV, 379 p.)
Subjects:
Chemistry.
Materials.
Local subjects:
Condensed Matter Physics.
Numerical and Computational Physics, Simulation.
Theoretical and Computational Chemistry.
Materials Science, general.
Language:
English
Summary:
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.
Contents:
Introduction
The Standard ASW Method
Envelope Functions and Structure Constants
The Plane-Wave Based Full-Potential ASW Method
The Sperical-Wave Based Full-Potential ASW Method
Details of the Standard ASW Method
Details of the Envelope Functions
Details of the Full-Potential ASW Methods
Brillouin-Zone Integration
Further Reading
Index.
Notes:
Bibliographic Level Mode of Issuance: Monograph
Includes bibliographical references and index.
ISBN:
3-642-25864-6
Publisher Number:
10.1007/978-3-642-25864-0 doi
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