Optimized LCAO Method and the Electronic Structure of Extended Systems
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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Optimized LCAO Method and the Electronic Structure of Extended Systems
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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Optimized LCAO Method and the Electronic Structure of Extended Systems
221
Optimized LCAO Method and the Electronic Structure of Extended Systems
221Paperback(Softcover reprint of the original 1st ed. 1989)
$54.99
54.99
In Stock
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) |
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