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Indian Institute of Science Education and Research Bhopal
PHY 412: Computational Physics (4)
Prerequisites: PHY 305: Classical Mechanics,
PHY 306: Statistical Mechanics, Numerical Methods
Introduction:Computer simulations and problems in material science, Numerical methods and programming in Fortran 90/95, A brief review of classical mechanics and statistical mechanics, Quantum mechanics as a starting point.
Monte Carlo simulations: Importance sampling and the metropolis method, basic Monte Carlo algorithm, trial moves, random number generators, estimators. Applications and hands-on sessions–solid-liquid phase-transition in the Lennard-Jones fluid and the magnetic transition in the Ising model. Advanced applications–Monte Carlo in various ensembles, Kinetic Monte Carlo, Monte Carlo methods for rigid molecules and polymers.
Molecular Dynamics: The basic idea of MD, numerical integration of equations of motion – Verlet and velocity Verlet algorithms, classical force-fields – bonded and non-bonded interactions, parameterization of force-fields. Applications and hands-on sessions – determining the diffusion constant and radial distribution functions of a Lennard-Jones fluid using an Anderson thermostat, end-to-end distance and radius of gyration of a solvated polymer using bead-spring model. Advanced applications – MD in various ensembles – thermostats and baro-stats, constrained MD.
Some Tricks of the trade: Neighbour lists, Multiple time step methods, How to handle long-range forces
Advanced techniques: Biased Monte Carlo Schemes, Rare Event, Brownian dynamics, Dissipative particle dynamics
Suggested Books:
- D. Frenkel and B. Smit, Understanding Molecular Simulations (ed. 2)
- A. R. Leach, Molecular Modeling
- M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids
- J. M. Thijssen, Computational Physics
- T. Pang, An introduction to computational physics
- V. Rajaraman, Computer Programming in Fortran 90 and 95
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