Computational Chemistry (448-0-01)

Instructors

George C Schatz

Meeting Info

Technological Institute L160: Mon, Wed, Fri 10:00AM - 10:50AM

Overview of class

The aim of this course is to provide graduate students with an understanding of the computational methods available to study the theoretical chemistry of molecules and materials. Basic electronic structure theories will be covered, such as Hartree-Fock, DFT, TDDFT, semiempirical methods, and wavefunction methods for describing electronic correlation. Molecular dynamics with empirical potentials and Born-Oppenheimer potentials will also be considered. Much of the class will involve hands-on use of computational chemistry software.

Registration Requirements

Registration in this class for graduate and undergraduate students who want to learn about the computational aspects of electronic structure and molecular dynamics studies as applied to small molecules and materials. A basic understanding of quantum mechanics related to orbitals for the hydrogen atom is required.

Class Materials (Required)

None

Class Materials (Suggested)

None (Handouts will be provided for all topics)