书籍目录
- 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
书籍简介
- 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
本书pdf是 文字版 ，书签良好。