- Course code
- CML801
- L-T-P
- 3-0-0
- Credits
- 3
Review of Basic Concepts: Length and Time Scales, Intermolecular Interactions and Potential Energy Surfaces, Evaluation of Long-range interactions Static and Dynamic Properties of Simple and Complex Liquids Molecular Dynamics: Microcanonical and other ensembles; Constrained simulations; non-equilibrium approaches Monte Carlo Methods: Random Numbers and Random Walk, Metropolis Algorithm in various ensembles, Biased Monte Carlo Schemes Free Energy Estimations: Mapping Phase Diagrams, Generating Free Energy Landscapes, Collective Variables Rare Event Simulations and Reaction Dynamics|VII. Advanced Topics: First principles molecular dynamics, Quantum Monte Carlo methods, Coarse-Graining and Multiscale Simulations for Nanoscale Systems, Quantum mechanics/molecular mechanics (QM/MM) approaches. (To some extent, coverage of advanced topics will depend on research interests of students and faculty since this is a Pre-Ph.D. course).