5.698[J] Quantum Chemical Simulation


Class Info

Addresses both the theory and application of first-principles computer simulations methods (i.e., quantum, chemical, or electronic structure), including Hartree-Fock theory, density functional theory, and correlated wavefunction methods. Covers enhanced sampling, ab initio molecular dynamics, and transition-path-finding approaches as well as errors and accuracy in total and free energies. Discusses applications such as the study and prediction of properties of chemical systems, including heterogeneous, molecular, and biological catalysts (enzymes), and physical properties of materials. Students taking graduate version complete additional assignments.

This class has no prerequisites.

5.698[J] will be offered this semester (Fall 2018). It is instructed by H. Kulik.

This class counts for a total of 12 credits. This is a graduate-level class.

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