The augmented spherical wave method a comprehensive treatment Volker Eyert

Format:

Book

Author/Creator:

Eyert, Volker

Series:

Lecture notes in physics ; 0075-8450 849

Lecture notes in physics 1616-6361 v. 849

Language:

English

Subjects (All):

Spherical harmonics.

Electronic structure.

Density functionals.

Differential equations, Partial.

Physical Description:

1 online resource

Edition:

2nd ed.

Place of Publication:

Berlin New York Springer ©2012

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 Spherical-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

Notes:

Includes bibliographical references and index

Online resource; title from PDF title page (SpringerLink, viewed March 20, 2014)

ISBN:

9783642258640

3642258646

OCLC:

823507760

Access Restriction:

Restricted for use by site license