Optimized LCAO Method and the Electronic Structure of Extended Systems
Author:   Helmut Eschrig
Publisher:   Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
Edition:   Softcover reprint of the original 1st ed. 1989
ISBN:  

9783662025642


Pages:   221
Publication Date:   06 December 2012
Format:   Paperback
Availability:   Manufactured on demand   Availability explained
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Optimized LCAO Method and the Electronic Structure of Extended Systems


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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.

Full Product Details

Author:   Helmut Eschrig
Publisher:   Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
Imprint:   Springer-Verlag Berlin and Heidelberg GmbH & Co. K
Edition:   Softcover reprint of the original 1st ed. 1989
Dimensions:   Width: 17.00cm , Height: 1.20cm , Length: 24.40cm
Weight:   0.395kg
ISBN:  

9783662025642


ISBN 10:   3662025647
Pages:   221
Publication Date:   06 December 2012
Audience:   Professional and scholarly ,  Professional & Vocational
Format:   Paperback
Publisher's Status:   Active
Availability:   Manufactured on demand   Availability explained
We will order this item for you from a manufactured on demand supplier.

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.

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