Graduate and Doctoral Courses

Last Offered Spring 2024
Schedule & Location: M W F 12:00-12:50, 152 DSL

The course is designed for students who are interested in atomistic simulations of molecules and materials. Two popular methods will be introduced: density functional theory (DFT) and molecular dynamics. DFT has become the workhorse in industry and academia for calculating various properties of materials and molecules, such as electronic properties, crystal structures, and chemical reaction energies. We will learn both the theoretical and numerical aspects of DFT. Molecular dynamics are invaluable for understanding the dynamical processes of materials at the atomic scale. We will introduce the theories underlying molecular dynamics simulations and learn how to calculate various properties of materials using molecular dynamics. Popular software in these two fields will be introduced.

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