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- Molecular-level
simulations of liquids, glasses, metals, polymers and complex biological
systems open new windows onto the nanometer scale. Coupled with contemporary experimental techniques these methods
promise to revolutionize how we think about the material world. This course will cover the rudiments
necessary to understand and implement computer simulations on the molecular
level. The course will focus on two
widely used techniques: molecular-dynamics simulation and Monte Carlo
simulation. Both techniques will be
introduced in the context of a review of the basic theoretical background. Specifics of handling molecular
interactions, boundary conditions and various equilibrium ensembles will be
introduced. Lectures will address how
to extract transport coefficients and correlations from simulation data and
other quantities of physical interest such as local stresses and strains. Computational issues such as algorithmic
complexity will also be addressed. The
final weeks of the course, as time permits, will focus on new and cutting-edge
advances in these methods.
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