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

Helmut Eschrig

ISBN 10: 3662025647 / ISBN 13: 9783662025642

Published by Springer 1989-05-22, 1989

About this Item

Seller Inventory # 6666-IUK-9783662025642

Bibliographic Details

• Title: Optimized Lcao Method and the Electronic Structure of Extended Systems (Research Reports in Physics)
• Publisher: Springer 1989-05-22
• Publication Date: 1989
• Language: English
• ISBN 10: 3662025647
• ISBN 13: 9783662025642
• Binding: Paperback
• Condition: New

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.