Density functional theory : a practical introduction / David S. Sholl, Janice A. Steckel.
Tipo de material: TextoIdioma: eng. Detalles de publicación: Hoboken : Wiley ; 2009.Descripción: xii, 238 p. : illustration ; 25 cmISBN:- 9780470373170 (cloth)
- 0470373172 (cloth)
- 530.144 22
- QC20.7.D43 S55 2009
- UL 2000
- VE 5650
Tipo de ítem | Biblioteca actual | Signatura | Copia número | Estado | Fecha de vencimiento | Código de barras | Reserva de ítems | |
---|---|---|---|---|---|---|---|---|
Colección general | Biblioteca Yachay Tech | 530.144 S55929d 2009 (Navegar estantería(Abre debajo)) | Ej. 1 | Disponible | 004336 |
Includes index.
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.
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've learned.
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