Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods
Autor Jorge Kohanoffen Limba Engleză Hardback – 28 iun 2006
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Specificații
ISBN-13: 9780521815918
ISBN-10: 0521815916
Pagini: 372
Ilustrații: 26 b/w illus.
Dimensiuni: 170 x 244 x 22 mm
Greutate: 0.9 kg
Editura: Cambridge University Press
Colecția Cambridge University Press
Locul publicării:Cambridge, United Kingdom
ISBN-10: 0521815916
Pagini: 372
Ilustrații: 26 b/w illus.
Dimensiuni: 170 x 244 x 22 mm
Greutate: 0.9 kg
Editura: Cambridge University Press
Colecția Cambridge University Press
Locul publicării:Cambridge, United Kingdom
Cuprins
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.
Notă biografică
Descriere
This 2006 graduate textbook describes the theoretical approaches and computational techniques for studying electronic structure problems.