Optimized LCAO Method and the Electronic Structure of Extended Systems (Research Reports in Physics)

Eschrig, Helmut

ISBN 10: 3662025647 / ISBN 13: 9783662025642

Published by Springer, 2012

About this Item

Like New.

Seller Inventory # ERICA78736620256476

Bibliographic Details

• Title: Optimized LCAO Method and the Electronic Structure of Extended Systems (Research Reports in Physics)
• Publisher: Springer
• Publication Date: 2012
• Language: English
• ISBN 10: 3662025647
• ISBN 13: 9783662025642
• Binding: Paperback
• Condition: Like New
• Book Type: book

About this title

Synopsis

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.