The augmented spherical wave method : a comprehensive treatment / Volker Eyert.

Format:

Book

Author/Creator:

Eyert, Volker.

Series:

Lecture notes in physics ; 849.

Lecture notes in physics, 0075-8450 ; v.849

Language:

English

Subjects (All):

Spherical harmonics.

Electronic structure.

Density functionals.

Differential equations, Partial.

Physical Description:

1 online resource (XV, 379 p.)

Edition:

2nd ed.

Place of Publication:

Berlin ; New York : Springer, c2012.

Language Note:

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