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Electronic Structure Calculations for Solids and Molecules Jorge Kohanoff (Queen's University Belfast)

Electronic Structure Calculations for Solids and Molecules par Jorge Kohanoff (Queen's University Belfast)

Electronic Structure Calculations for Solids and Molecules Jorge Kohanoff (Queen's University Belfast)


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Résumé

This 2006 textbook for graduate students in physics and chemistry describes the theoretical approaches and computational techniques for studying the behavior of electrons. The first part covers the theoretical methods, including both density-functional theory and Hartree-Fock theory and the latter part discusses the different computational methods.

Electronic Structure Calculations for Solids and Molecules Résumé

Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods Jorge Kohanoff (Queen's University Belfast)

Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter. This 2006 graduate textbook describes the main theoretical approaches and computational techniques, from the simplest approximations to the most sophisticated methods. It starts with a detailed description of the various theoretical approaches to calculating the electronic structure of solids and molecules, including density-functional theory and chemical methods based on Hartree-Fock theory. The basic approximations are thoroughly discussed, and an in-depth overview of recent advances and alternative approaches in DFT is given. The second part discusses the different practical methods used to solve the electronic structure problem computationally, for both DFT and Hartree-Fock approaches. Adopting a unique and open approach, this textbook is aimed at graduate students in physics and chemistry, and is intended to improve communication between these communities. It also serves as a reference for researchers entering the field.

À propos de Jorge Kohanoff (Queen's University Belfast)

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.

Sommaire

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.

Informations supplémentaires

GOR013630482
9780521815918
0521815916
Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods Jorge Kohanoff (Queen's University Belfast)
Occasion - Comme neuf
Relié
Cambridge University Press
20060629
372
N/A
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