Molecular Simulation (MVSpec)

Content

This course provides a comprehensive introduction to the computational techniques used to model complex many-body systems at the atomic and molecular level. Acting as a bridge between theoretical statistical mechanics and experimental results, molecular simulation has become an indispensable tool in modern physics, chemistry, and materials science.

Objectives

• Derive the connection between microscopic trajectory averages and macroscopic thermodynamic observables.
• Implement basic MC and MD algorithms from scratch for simple systems (e.g., Lennard-Jones fluids).
• Critique simulation protocols, understanding the limitations of time scales, force fields, and finite-size effects.
• Apply advanced sampling techniques to compute free energies and chemical potentials.

More information

For more information, please see the Syllabus (PDF file).