●1 Introduction to Computer Simulations of Molecules and Condensed Matter
●1.1 Born-Oppenheimer Approximation and the Born-Oppenheimer Potential Energy Surface
●1.2 Categorization of the Tasks in Computer Simulations of Molecules and Condensed Matters
●1.2.1 Electronic Structure Calculations
●1.2.2 Geometry Optimization, Stationary Points on PES, Local Minimum, and Transition State
●1.2.3 Meta-Stable State and Transition State Searching
●1.2.4 Molecular Dynamics for the Thermal Effects
●1.2.5 Extensions of MD: Enhanced Sampling and Free-Energy Calculations
●1.2.6 Path Integral Simulations for the Quantum Nuclear Effects
●1.3 Layout of the Book
●2 Quantum Chemistry Methods and Density-Functional Theory
●2.1 Wave-Function Based Method
●2.1.1 The Hartree and Hartree-Fock Approximations
●2.1.2 Beyond the Hartree-Foek Approximation
●2.2 Density-Functional Theory
●2.2.1 Thomas-Fermi Theory
●2.2.2 Density-Functional Theory
●2.2.3 Exchange-Correlation Energy
●2.2.4 Interpretation of the Kohn-Sham Energies
●3 Pseudopotentials, Full Potential, and Basis Sets
●部分目錄
