Density functional theory : a practical introduction /
This work provides a brief, readable introduction to the key concepts and practical applications of DFT, at a level suitable for individuals who have never performed DFT calculations before. It includes worked examples and problems sets which will test the reader's ability to apply what they�...
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| Formato: | Libro |
| Idioma: | English |
| Publicado: |
Hoboken, N.J. :
Wiley,
c2009.
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| Materias: | |
| Acceso en línea: | Tabla de contenido |
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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.