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Hartree-Fock Ab Initio Treatment of Crystalline Systems: 48 (Lecture Notes in Chemistry) - Tapa blanda
Sinopsis
This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and to examining the various options that are open for its implementation. The second chapter illustrates in detail the algorithms adopted in one specific computer program, CRYSTAL, to be submitted to QCPE. Special care is given to illustrating the role and in:fluence of computational parameters, because a delicate compromise must always be reached between accuracy and costs. The third chapter describes a number of applications, in order to clarify the possible use of this kind of programs in solid state physics and chemistry. Appendices A, B, and C contain various standard expressions, formulae, and definitions that may be useful for reference purposes; appendix D is intended to facilitate the interpretations of symbols, conventions, and acronyms that occur in the book. Thanks are due to all those who have contributed to the implementation and test of the CRYSTAL program, especially to V.R. Saunders and M. Causal, and to F. Ricca, E. Ferrero, R. Or lando, E. Ermondi, G. Angonoa, P. Dellarole, G. Baracco.
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Reseña del editor
This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and to examining the various options that are open for its implementation. The second chapter illustrates in detail the algorithms adopted in one specific computer program, CRYSTAL, to be submitted to QCPE. Special care is given to illustrating the role and in:fluence of computational parameters, because a delicate compromise must always be reached between accuracy and costs. The third chapter describes a number of applications, in order to clarify the possible use of this kind of programs in solid state physics and chemistry. Appendices A, B, and C contain various standard expressions, formulae, and definitions that may be useful for reference purposes; appendix D is intended to facilitate the interpretations of symbols, conventions, and acronyms that occur in the book. Thanks are due to all those who have contributed to the implementation and test of the CRYSTAL program, especially to V.R. Saunders and M. Causal, and to F. Ricca, E. Ferrero, R. Or lando, E. Ermondi, G. Angonoa, P. Dellarole, G. Baracco.
Reseña del editor
This book describes a computational scheme for calculating the electronic properties of crystalline systems at an ab-initio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and to examining the various options that are open for its implementation. In the second chapter the algorithms adopted in a specific computer program are illustrated. Special attention is given to a discussion of the role and influence of computational parameters, because a delicate compromise must always be reached between accuracy and costs. Finally, a number of applications, in order to clarify the possible use of this kind of programs in solid state physics and chemistry are presented. The book contains a detailed description of the techniques, algorithms, and capabilities of the program CRYSTAL developed by the authors and submitted to QCPE.
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- EditorialSpringer Berlin Heidelberg
- Año de publicación1988
- ISBN 10 3540193170
- ISBN 13 9783540193173
- EncuadernaciónTapa blanda
- IdiomaInglés
- Número de páginas204
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Hartree-Fock Ab Initio Treatment of Crystalline Systems
Publicado por
Springer Berlin Heidelberg, 1988
ISBN 10: 3540193170
ISBN 13: 9783540193173
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Condición: New. Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this . Nº de ref. del artículo: 4884112
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Hartree-Fock Ab Initio Treatment of Crystalline Systems
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Springer Berlin Heidelberg Jun 1988, 1988
ISBN 10: 3540193170
ISBN 13: 9783540193173
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Librería: BuchWeltWeit Ludwig Meier e.K., Bergisch Gladbach, Alemania
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Taschenbuch. Condición: Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and to examining the various options that are open for its implementation. The second chapter illustrates in detail the algorithms adopted in one specific computer program, CRYSTAL, to be submitted to QCPE. Special care is given to illustrating the role and in:fluence of computational parameters, because a delicate compromise must always be reached between accuracy and costs. The third chapter describes a number of applications, in order to clarify the possible use of this kind of programs in solid state physics and chemistry. Appendices A, B, and C contain various standard expressions, formulae, and definitions that may be useful for reference purposes; appendix D is intended to facilitate the interpretations of symbols, conventions, and acronyms that occur in the book. Thanks are due to all those who have contributed to the implementation and test of the CRYSTAL program, especially to V.R. Saunders and M. Causal, and to F. Ricca, E. Ferrero, R. Or lando, E. Ermondi, G. Angonoa, P. Dellarole, G. Baracco. 204 pp. Englisch. Nº de ref. del artículo: 9783540193173
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Hartree-Fock Ab Initio Treatment of Crystalline Systems
Publicado por
Springer Berlin Heidelberg, 1988
ISBN 10: 3540193170
ISBN 13: 9783540193173
Nuevo
Taschenbuch
Librería: AHA-BUCH GmbH, Einbeck, Alemania
Calificación del vendedor: 5 de 5 estrellas
Taschenbuch. Condición: Neu. Druck auf Anfrage Neuware - Printed after ordering - This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and to examining the various options that are open for its implementation. The second chapter illustrates in detail the algorithms adopted in one specific computer program, CRYSTAL, to be submitted to QCPE. Special care is given to illustrating the role and in:fluence of computational parameters, because a delicate compromise must always be reached between accuracy and costs. The third chapter describes a number of applications, in order to clarify the possible use of this kind of programs in solid state physics and chemistry. Appendices A, B, and C contain various standard expressions, formulae, and definitions that may be useful for reference purposes; appendix D is intended to facilitate the interpretations of symbols, conventions, and acronyms that occur in the book. Thanks are due to all those who have contributed to the implementation and test of the CRYSTAL program, especially to V.R. Saunders and M. Causal, and to F. Ricca, E. Ferrero, R. Or lando, E. Ermondi, G. Angonoa, P. Dellarole, G. Baracco. Nº de ref. del artículo: 9783540193173
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Hartree-Fock Ab Initio Treatment of Crystalline Systems (Lecture Notes in Chemistry, 48)
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Hartree-Fock Ab Initio Treatment of Crystalline Systems (Lecture Notes in Chemistry, 48)
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Hartree-Fock Ab Initio Treatment of Crystalline Systems
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Springer Berlin Heidelberg, Springer Berlin Heidelberg Jun 1988, 1988
ISBN 10: 3540193170
ISBN 13: 9783540193173
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Taschenbuch. Condición: Neu. Neuware -This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and to examining the various options that are open for its implementation. The second chapter illustrates in detail the algorithms adopted in one specific computer program, CRYSTAL, to be submitted to QCPE. Special care is given to illustrating the role and in:fluence of computational parameters, because a delicate compromise must always be reached between accuracy and costs. The third chapter describes a number of applications, in order to clarify the possible use of this kind of programs in solid state physics and chemistry. Appendices A, B, and C contain various standard expressions, formulae, and definitions that may be useful for reference purposes; appendix D is intended to facilitate the interpretations of symbols, conventions, and acronyms that occur in the book. Thanks are due to all those who have contributed to the implementation and test of the CRYSTAL program, especially to V.R. Saunders and M. Causal, and to F. Ricca, E. Ferrero, R. Or lando, E. Ermondi, G. Angonoa, P. Dellarole, G. Baracco.Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg 204 pp. Englisch. Nº de ref. del artículo: 9783540193173
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Hartree-Fock Ab Initio Treatment of Crystalline Systems
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Hartree-fock Ab Initio Treatment of Crystalline Systems (Lecture Notes in Chemistry)
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ISBN 10: 3540193170
ISBN 13: 9783540193173
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