Optimized LCAO Method and the Electronic Structure of Extended Systems
Seiten
2012
|
1. Softcover reprint of the original 1st ed. 1989
Springer Berlin (Verlag)
978-3-662-02564-2 (ISBN)
Springer Berlin (Verlag)
978-3-662-02564-2 (ISBN)
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.
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.
Erscheint lt. Verlag | 6.12.2012 |
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Reihe/Serie | Research Reports in Physics |
Zusatzinfo | 221 p. |
Verlagsort | Berlin |
Sprache | englisch |
Gewicht | 394 g |
Themenwelt | Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik |
ISBN-10 | 3-662-02564-7 / 3662025647 |
ISBN-13 | 978-3-662-02564-2 / 9783662025642 |
Zustand | Neuware |
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