The augmented spherical wave method : a comprehensive treatment /

The augmented spherical wave method : a comprehensive treatment /

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Bibliographic Details
Author / Creator:	Eyert, Volker.
Edition:	2nd ed.
Imprint:	Berlin ; New York : Springer, ©2012.
Description:	1 online resource (xv, 379 pages) : illustrations.
Language:	English
Series:	Lecture notes in physics, 1616-6361 ; v. 849 Lecture notes in physics ; 849.
Subject:	Spherical harmonics. Electronic structure. Density functionals. Differential equations, Partial. Density functionals. Differential equations, Partial. Electronic structure. Spherical harmonics.
Format:	E-Resource Book
URL for this record:	http://pi.lib.uchicago.edu/1001/cat/bib/11077691

Hidden Bibliographic Details
ISBN:	9783642258640 3642258646 9783642258633
Notes:	Includes bibliographical references and index. Online resource; title from PDF title page (SpringerLink, viewed March 20, 2014).
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.
Standard no.:	10.1007/978-3-642-25864-0

Table of 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.