06-640 Principles and Applications of Molecular Simulation

9 units, Carnegie Mellon University

This course will introduce modern concepts and methods for simulating physical and thermodynamics properties of materials from atomicscales, with special emphasis on the gas and liquid states. Strengths and limitations of molecular simulation methods will be discussed. Topics will include basic statistical mechanics, interatomic potentials, Molecular Dynamics methods, Monte Carlo methods, computation of phase coexistence curves, and Brownian Dynamics.

Prerequisites: 06-262

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