1300172232
Anmeldung ab 01.04.2026 möglich
Link zur AnmeldungLehrinhalt
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.
The course will be based on the textbook by Frenkel and Smit. We will cover the two main pillars of atomistic simulation: Molecular Dynamics (MD) and Monte Carlo (MC) methods. Students will learn the rigorous statistical mechanical foundations underlying these methods and derive, analyze, and implement the algorithms themselves.
Topics Covered:
- Statistical Mechanics Foundations: Review of ensembles (Microcanonical, Canonical, Grand Canonical) and their connection to thermodynamics.
- Monte Carlo Methods: Importance sampling, the Metropolis algorithm, detailed balance, and trial moves for different ensembles.
- Molecular Dynamics: Integration of equations of motion (Verlet, Leap-frog), force field calculation, and managing constraints.
- Advanced Ensembles: Simulating at constant temperature and pressure (thermostats and barostats).
- Free Energy & Phase Transitions: Thermodynamic integration, particle insertion methods (Widom), and Gibbs ensemble simulations.
- Analysis: Computing structural properties (RDFs), transport coefficients (diffusion), and correlation functions.
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