Computer simulations in physics of many particles 1

Lecturer:

Tutor:

Supervisor:

Department of Physical Electronics

Synopsis:

Computer simulation types and possibilities, classical continuous and lattice model systems, principles of the Monte Carlo and molecular dynamics methods, simulations of percolation, of the Ising model, of hard spheres and of Lennard-Jones liquid, simulations in various thermodynamic ensembles.

Requirements:

Syllabus of lectures:

1. Introduction: Laboratory and computer experiment, Monte Carlo (MC) and Molecular Dynamics (MD) methods. Description of many-body system, inter-molecular forces, correlation functions.

2. Elementary MC: Mathematical formulation of the problem, naive and importance sampling, Metropolis algorithm, lattice systems, simulation in NPT and NVT ensembles, boundary conditions and technical details, optimization and error estimates. Applications: hard-sphere fluid and Lennard-Jones fluid.

3. Elementary MD: Equations of motion, Verlet a Gear integrators, kinetic coefficients. Applications: particles in homogeneous and radial gravitational field, homogenous Lennard-Jones fluid.

4. Advanced methods: Determination of entropic quantities, measurement of chemical potential, thermodynamic integration, non-Boltzmann sampling of configuration space, phase equilibria, Nosé thermostat for MD.

Syllabus of tutorials:

Study Objective:

Knowledge:

Knowledge of physics of many particles.

Skills:

Ability to use particle simulations.

Study materials:

Key references:

[1] I. Nezbeda, J. Kolafa, M. Kotrla, Úvod do počítačových simulací: Metody Monte Carlo a molekuární dynamiky, Karolinum, Praha, 2003.

Recommended references:

[2] D. Landau, K. Binder, A Guide to Monte Carlo Simulations in Statistical Physics, Cambridge University Press, 2002.

[3] M.E.J. Newman, G.T. Barkema, Monte Carlo Methods in Statistical Physics, Oxford University Press, 2002.

[4] D. Frenkel, B. Smit, Understanding molecular simulation, Academic Press, San Diego, USA, 2002.

Note:

Time-table for winter semester 2011/2012:

Time-table is not available yet

Time-table for summer semester 2011/2012:

Time-table is not available yet

The course is a part of the following study plans: