Density functional theory : a practical introduction
Sholl, David S.
Density functional theory : a practical introduction / David S. Sholl & Janice A. Steckel - USA : John Wiley & Sons, Inc, 2009 - 238 p.
1. What is density functional theory?
2. DFT calculations for simple solids
3. Nuts and bolts of DFT calculations
4. DFT calculations for surfaces of solids
5. DFT calculations of vibrational frequencies
6. Calculating rates of chemical processes using transition state theory
7. Equilibrium phase diagrams from AB initio thermodynamics
8. Electronic structure and magnetic properties
9. Ab initio molecular dynamics
10. Accuracy and methods beyond “standard” calculations
9780470373170 (hbk)
Mathematical physics--Quantum chemistry--Density functionals
530.144 / Sh74
Density functional theory : a practical introduction / David S. Sholl & Janice A. Steckel - USA : John Wiley & Sons, Inc, 2009 - 238 p.
1. What is density functional theory?
2. DFT calculations for simple solids
3. Nuts and bolts of DFT calculations
4. DFT calculations for surfaces of solids
5. DFT calculations of vibrational frequencies
6. Calculating rates of chemical processes using transition state theory
7. Equilibrium phase diagrams from AB initio thermodynamics
8. Electronic structure and magnetic properties
9. Ab initio molecular dynamics
10. Accuracy and methods beyond “standard” calculations
9780470373170 (hbk)
Mathematical physics--Quantum chemistry--Density functionals
530.144 / Sh74
