Molecular Dynamics Modeling. 3 credits

Catalog description

Introduces simulation methods in physical chemistry sciences. Covers computational approaches to modeling molecular and condensed matter systems, including interatomic and molecular potentials, Molecular Dynamics methods, time averages, ensemble distributions, numerical sampling, thermodynamic functions, response theory, transport coefficients, and dynamic structure. Classical and quantum approaches are discussed. Offered by Computational & Data Sciences . May not be repeated for credit.