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Electronic structure calculations for solids and molecules : theory and computational methods /
This 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 d...
| Clasificación: | Libro Electrónico |
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| Autor principal: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Cambridge :
Cambridge University Press,
2006.
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| Colección: | Condensed matter physics, nanoscience and mesoscopic physics.
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- Theory
- The problem of the structure of matter
- The electronic problem
- Quantum many-body theory : chemical approaches
- Density functional theory
- Exchange and correlation in DFT : approximations and their performances
- Computational methods
- Solving the electronic problem in practice
- Atomic pseudopotentials
- Basis sets
- Electronic structure methods
- Simplified approaches to the electronic problem
- Diagonalization and electronic self-consistency
- First-principles molecular dynamics (Car-Parrinello).