PHYS-403: Computer simulation of physical systems I

Lectures in this course (55)

Covers the Metropolis algorithm and detailed balance in the context of equilibrium restoration and transition probabilities.

Covers the detailed balance principle in the Metropolis algorithm and the choice of trial step and starting configuration.

Explores Monte Carlo simulation of a Lennard-Jones liquid and the importance of sampling through correlated sampling.

Covers the Monte Carlo simulation of a Lennard-Jones liquid.

Explores Monte Carlo simulation of 2D spin systems and the Ising model.

Covers the Monte Carlo simulation of 2D spin systems and the Ising model, including physical quantities of interest and computational challenges.

Explores errors in sampling, correlation functions, time analysis, and blocking techniques.

Explains errors in correlated and uncorrelated sampling, correlation function, time, and blocking analysis.

Explores Ewald summation for electrostatic Coulomb energy in periodic systems, emphasizing the importance of Gaussian screening charges.

Covers the Ewald summation method for calculating electrostatic Coulomb energy.

Explores Ewald summation for long-range interactions and self-interaction correction in Fourier space and real space.

Explains Ewald summation, self-interaction correction, and short-range interaction calculations.

Discusses the importance of freezing fast vibrations in Molecular Dynamics simulations to follow physical phenomena over longer timescales.

Explores the theory of constraints in molecular dynamics simulations, including the SHAKE algorithm.

Covers the general method and SHAKE algorithm for constraints in Molecular Dynamics.

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