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Cover: 9780521815918 | Electronic Structure Calculations for Solids and Molecules | Kohanoff
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Electronic Structure Calculations for Solids and Molecules
Theory and Computational Methods
Buch von Jorge Kohanoff
Sprache: Englisch

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Beschreibung
This graduate textbook describes the main theoretical approaches and computational techniques for studying the behavior of electrons in molecules and solids, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the theoretical approaches to calculating electronic structures, including density-functional theory and chemical methods based on Hartree-Fock theory. The latter part discusses different practical methods used to solve the electronic structure problem computationally, for both approaches. Adopting a unique and open approach, this book will be ideal for graduate students in physics and chemistry.
This graduate textbook describes the main theoretical approaches and computational techniques for studying the behavior of electrons in molecules and solids, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the theoretical approaches to calculating electronic structures, including density-functional theory and chemical methods based on Hartree-Fock theory. The latter part discusses different practical methods used to solve the electronic structure problem computationally, for both approaches. Adopting a unique and open approach, this book will be ideal for graduate students in physics and chemistry.
Über den Autor
Jorge Kohanoff is Reader in Applied Mathematics and Theoretical Physics at Queen's University Belfast. He has contributed to computational methods and applications in electronic structure, statistical mechanics and Car-Parrinello molecular dynamics simulations.
Inhaltsverzeichnis
Preface; List of symbols; List of acronyms; Part I. Theory: 1. The problem of the structure of matter; 2. The electronic problem; 3. Quantum many-body theory: chemical approaches; 4. Density function theory; 5. Exchange and correlation in DFT: approximation and their performance; Part II. Computational Methods: 6. Solving the electronic problem in practice; 7. Atomic pseudopotentials; 8. Basis sets; 9. Electronic structure methods; 10. Simplified approaches to the electronic problem; 11. Diagonalization and electronic self-consistency; 12. First-principles molecular dynamics (Car-Parrinello); Index.
Details
Erscheinungsjahr: 2012
Genre: Physik
Rubrik: Naturwissenschaften & Technik
Medium: Buch
ISBN-13: 9780521815918
ISBN-10: 0521815916
Sprache: Englisch
Ausstattung / Beilage: HC gerader Rücken kaschiert
Einband: Gebunden
Autor: Kohanoff, Jorge
Hersteller: Cambridge University Press
Maße: 250 x 175 x 25 mm
Von/Mit: Jorge Kohanoff
Erscheinungsdatum: 01.08.2012
Gewicht: 0,822 kg
Artikel-ID: 102216845
Über den Autor
Jorge Kohanoff is Reader in Applied Mathematics and Theoretical Physics at Queen's University Belfast. He has contributed to computational methods and applications in electronic structure, statistical mechanics and Car-Parrinello molecular dynamics simulations.
Inhaltsverzeichnis
Preface; List of symbols; List of acronyms; Part I. Theory: 1. The problem of the structure of matter; 2. The electronic problem; 3. Quantum many-body theory: chemical approaches; 4. Density function theory; 5. Exchange and correlation in DFT: approximation and their performance; Part II. Computational Methods: 6. Solving the electronic problem in practice; 7. Atomic pseudopotentials; 8. Basis sets; 9. Electronic structure methods; 10. Simplified approaches to the electronic problem; 11. Diagonalization and electronic self-consistency; 12. First-principles molecular dynamics (Car-Parrinello); Index.
Details
Erscheinungsjahr: 2012
Genre: Physik
Rubrik: Naturwissenschaften & Technik
Medium: Buch
ISBN-13: 9780521815918
ISBN-10: 0521815916
Sprache: Englisch
Ausstattung / Beilage: HC gerader Rücken kaschiert
Einband: Gebunden
Autor: Kohanoff, Jorge
Hersteller: Cambridge University Press
Maße: 250 x 175 x 25 mm
Von/Mit: Jorge Kohanoff
Erscheinungsdatum: 01.08.2012
Gewicht: 0,822 kg
Artikel-ID: 102216845
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