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Density functional theory : a practical introduction /
"Demonstrates how anyone in math, science, and engineering can master DFT calculations. Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfac...
| Clasificación: | Libro Electrónico |
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| Autor principal: | |
| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Hoboken, N.J. :
Wiley,
©2009.
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- What Is Density Functional Theory?
- DFT Calculations for Simple Solids
- Nuts and Bolts of DFT Calculations
- DFT Calculations for Surfaces of Solids
- DFT Calculations of Vibrational Frequencies
- Calculating Rates of Chemical Processes Using Transition State Theory
- Equilibrium Phase Diagrams from Ab Initio Thermodynamics
- Electronic Structure and Magnetic Properties
- Ab Initio Molecular Dynamics
- Accuracy and Methods beyond "Standard" Calculations.