Optimized LCAO Method and the Electronic Structure of Extended Systems

by Helmut Eschrig

Overview

Theoretical and numerical details of an optimized LCAO (linear combination of atomic orbitals) method for the calculation of self-consistent bandstructures are given together with a variety of examples. The method will be a valuable tool both for researchers engaged in calculations and for scientists looking for numerical results of self-consistent bandstructure calculations. The presentation starts with an introduction to the modern many-body theory of electronic bandstructure. The essentials of the representation with a non-orthogonal basis and the usual tight-binding variants are critically reviewed. A variational approach to the optimization of atom-like basis orbitals is described together with an SCF procedure for band calculations. Complete numerical and graphic results for all elementary metals from lithium to zinc are given.

Product Details

ISBN-13:	9783662025642
Publisher:	Springer Berlin Heidelberg
Publication date:	12/06/2012
Series:	Research Reports in Physics
Edition description:	Softcover reprint of the original 1st ed. 1989
Pages:	221
Product dimensions:	0.00(w) x 0.00(h) x 0.02(d)

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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