3.0

credits

Average Course Rating

Learn the fundamentals necessary to design and implement computer simulations on the molecular level. This course focuses on two widely used techniques: molecular-dynamics and Monte Carlo simulation. Both are introduced in the context of a review of the basic theoretical background. This class will cover the specifics of handling molecular interactions using empirical potentials, applying proper boundary conditions and simulating various equilibrium ensembles and non-equilibrium systems. Lectures will address how to extract transport coefficients, atomic scale correlations and local stresses and strains from simulation data, and computational issues such as algorithmic complexity and efficiency. The final weeks of the course will focus on new and cutting-edge advances in these methods.