Models and Theories

Review focus¶

• Models, modelling, and time and length scales

• Force fields, potential energy surfaces, periodic boundary conditions, and interaction models

• First-principles methods, DFT, Kohn-Sham equations, basis sets, and pseudopotentials

• Microstates, macrostates, phase space, and statistical ensembles

• Molecular dynamics: integration, equilibration, time step, and temperature or pressure control

• Monte Carlo, Metropolis sampling, and kinetic Monte Carlo

• Choosing modelling approaches and using ASE workflows

Where to review in this book¶

• Models and Theories I Overview

• Modelling

• Force Fields

• DFT

• ASE Notebook

• Models and Theories II Overview

• Statistical Mechanics

• Molecular Dynamics

• Monte Carlo

• Kinetic Monte Carlo

• MD and MC Notebook