MSE 551
Atomistic Computational Techniques in Materials Science and Engineering
Fall Semester
Catalog Data: MSE 551 Atomistic Computational Techniques in Materials Science and Engineering (3) II Monte
Carlo and molecular dynamics techniques; classical and quantum dynamical models; application to calculation of
materials properties (structural, thermodynamic, transport, electronic properties).
Text Books : This will be announced in class.
Instructor: Dr. Pierre Deymier, Professor of Materials Science and Engineering
Overall Educational Goals : Modeling and simulation techniques have matured to the point where they
offer hope for a practical and reliable approach for the study and prediction of materials and associated chemical
processes. The development of computer-based models has evolved from infancy of specific empirical descriptions to
sophisticated representations based on first-principle calculations. This course is designed to expose graduate
students to the computer modeling and simulation techniques extensively used in the field of condensed matter
physics, chemistry, biology and materials science. The theoretical foundation of the simulations are presented
and discussed in class. The methods are put to work in an individual term project of the student's choice (projects
may be thesis or dissertation related or students may use MSE 551 as a mean to include modeling in their own
research).
Topics:
Simulation Methods:
Stochastic methods: Monte Carlo, Brownian dynamics, Genetic algorithms,...
Deterministic methods: Molecular Dynamics (MD)
Quantum methods: ab-initio MD, Density functional theory, Tight-binding, Path Integral,...
Physical Models:
Interatomic potentials
Models of materials: ceramics, metals, covalent materials, organic materials,...
