Basics of non-equilibrium statistical physics and molecular simulation techniques – UO

About this course

In this lecture the concepts of non-equilibrium statistical physics will be introduced in conjunction with molecular simulation techniques, in order to provide a basis for understanding and modeling transport processes in condensed matter systems at the molecular level as well as spectroscopic experiments in a wide sense. In this context the concept of the generalized Langevin equation will be presented as a particular versatile tool for establishing a link between experimental data, computer simulations and models.

Expected learning outcomes

The student will be familiar with the concepts of stochastic processes, Fokker-Planck equations, and the Generalized Langevin equation as well as the basic molecular simulations techniques, such as classical and ab initio molecular dynamics and Monte Carlo simulations. He or she will learn about the potential the simulation techniques for the interpretation of spectroscopic experiments, with emphasis on neutron and light scattering, and also about the limits of these techniques and possible pitfalls.

Indicative Syllabus

The lecture splits into five blocks :
1. Langevin equation and Brownian dynamics
2. Generalized Langevin equation
3. Simulation techniques and time series analysis of MD trajectories
4. Stochastic processes and Fokker-Planck equations
5. Relaxation and diffusion in complex molecular systems with examples 

Bibliography

[1] R. Zwanzig, Nonequilibrium statistical mechanics. Oxford University Press, 2001.
[2] H. Risken, The Fokker-Planck Equation. Springer 1996.
[3] D. Frenkel and B. Smit, Understanding Molecular Simulation. Academic Press,
1996.

Schedule

Thursday 16/05/2024 14h00-18h00
Thursday 23/05/2024 14h00-18h00
Thursday 30/05/2024 14h00-18h00
Thursday 06/06/2024 14h00-18h00
Thursday 13/06/2024 14h00-18h00