Introduction to Atomistic Modeling

Weinan E and Weiqing Ren

Outline

1. Electronic Structures
    Density functional theory, tight-binding

2. Molecular Dynamics
    Introduction, potentials, ensembles, transport properties, constraints, rare events

3. Monte Carlo Methods
    Sampling methods, kinetic Monte Carlo

4. Continuum Methods
    Gas dynamics, incompressible flows, finite elements

5. Coupling between Scales