Sinossi
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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Contenuti
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.
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Optimized LCAO Method and the Electronic Structure of Extended Systems (eng)
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Optimized LCAO Method and the Electronic Structure of Extended Systems
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Taschenbuch. Condizione: Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -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. 224 pp. Englisch. Codice articolo 9783662025642
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Optimized LCAO Method and the Electronic Structure of Extended Systems
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Condizione: New. Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. 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 researcher. Codice articolo 5221430
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Optimized LCAO Method and the Electronic Structure of Extended Systems
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Taschenbuch. Condizione: Neu. This item is printed on demand - Print on Demand Titel. Neuware -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.Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg 224 pp. Englisch. Codice articolo 9783662025642
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Optimized LCAO Method and the Electronic Structure of Extended Systems
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Taschenbuch. Condizione: Neu. Druck auf Anfrage Neuware - Printed after ordering - 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. Codice articolo 9783662025642
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Taschenbuch. Condizione: Neu. Optimized LCAO Method and the Electronic Structure of Extended Systems | Helmut Eschrig | Taschenbuch | 221 S. | Englisch | 2012 | Springer | EAN 9783662025642 | Verantwortliche Person für die EU: Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg, juergen[dot]hartmann[at]springer[dot]com | Anbieter: preigu. Codice articolo 105718928
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Optimized Lcao Method and the Electronic Structure of Extended Systems (Research Reports in Physics)
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