CHEME 4740

Principles of Molecular Simulation

Course Description

Course information provided by the 2026-2027 Catalog.

Introduction to fundamental concepts and applications of molecular simulation methods, Molecular Dynamics, Monte Carlo, and Ab-initio methods. Understanding options for classical interatomic and intermolecular modeling and appropriate representation of materials and for calculation of thermodynamic, kinetic and transport properties. Practice implementing and running typical molecular modeling software.

Prerequisites CS 1110 or CS 1112; CHEM 3890.

Last 4 Terms Offered (None)

Learning Outcomes

• Students are able to define a suitable physical system and identify appropriate simulation methods to obtain well-defined microscopic or macroscopic properties such as minimum energy structures, potential energy surfaces, heat capacities, densities, etc.
• Students identify the limitations of models with different levels of detail or degree of “coarse-graining”, and are able to select an appropriate model resolution to address typical queries of interest.
• Students are able to describe the basic elements of and run computer software related to Classical molecular dynamics, classical Monte Carlo methods, and Density Functional Theory to compute common properties of interest.
• Students are able to discriminate among different types of order parameters describing a phenomenon and how these can condition the selection of simulation methods to compute free-energies and kinetic rates.

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