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: Soft cover
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.

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