Optimized Lcao Method and the Electronic Structure of Extended Systems

by Helmut Eschrig

Overview

Keine ausführliche Beschreibung für "Optimized LCAO Method and the Electronic Structure of Extended Systems" verfügbar.

Product Details

ISBN-13:	9783112483459
Publisher:	De Gruyter
Publication date:	01/25/1989
Edition description:	Reprint 2021
Pages:	228
Product dimensions:	6.69(w) x 9.61(h) x 0.56(d)
Language:	German
Age Range:	18 Years

Table of Contents

Content.- 1. Introduotion.- 2. The LCAO formalism.- 3. Optimization of the basis.- 4. Wannier funotions.- 5. The local basis representations of the electron density.- 6. Simplex methods for k-epaos integrations in d dimensions.- 7.. Potential oonstruotion and iteration.- Appendix 1. Spherical harmonics and their transformations.- Appendix 2. Some useful theorems on basis function expansions.- Appendix 3. Results of DFT-LCAO band structure calculations for element metals.- References.

Editorial Reviews

Here are the theoretical and numerical details of an optimized LCAO (linear combination of atomic orbitals) method for the calculation of self-consistent band structures together with a variety of examples. Printed in the GDR on acidic paper. Annotation c. Book News, Inc., Portland, OR (booknews.com)

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