Density functional theory :
Sholl, David S.
Density functional theory : a practical introduction / David S. Sholl, Janice A. Steckel. - Hoboken : Wiley ; 2009. - xii, 238 p. : illustration ; 25 cm.
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.
9780470373170 (cloth) 0470373172 (cloth)
2008038603
Density functionals.
Mathematical physics.
Quantum chemistry.
QC20.7.D43 / S55 2009
530.144
Density functional theory : a practical introduction / David S. Sholl, Janice A. Steckel. - Hoboken : Wiley ; 2009. - xii, 238 p. : illustration ; 25 cm.
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.
9780470373170 (cloth) 0470373172 (cloth)
2008038603
Density functionals.
Mathematical physics.
Quantum chemistry.
QC20.7.D43 / S55 2009
530.144