Atomistic Computer Modeling of Materials

Overview

Introduction - Potentials, Supercells, Relaxation, Methodology-Potentials for Organic Materials and Oxides - The Many-Body Problem - Hartree-Fock and DFT - Technical Aspects of Density Functional Theory - Case Studies of DFT-DFT Applications and Performance - Finite Temperature: Review of Stat Mech and Thermodynamics - Molecular Dynamics I - Monte Carlo Simulations: Application to Lattice Models, Sampling Errors, Metastability - Monte Carlo Simulation II and Free Energies - Free Energies and Physical Coarse - Graining - Model Hamiltonions-Ab-Initio Thermodynamics and Structure Prediction - Accelerated Molecular Dynamics, Kinetic Monte Carlo, and Inhomogeneous Spatial Coarse Graining - Case Studies: High Pressure ; Conclusions