10.675J / 5.675J Computational Quantum Mechanics of Molecular and Extended Systems

Fall 2004

Tetrahedral H-bonded water pentamer figure.
Tetrahedral H-bonded water pentamer figure, O-O 0.282 nm, O--O 0.282 nm, O-O-O 109.47&deg. From Hydrogen Bonding in Water. (Image courtesy of Professor Martin Chaplin, London South Bank University. Used with permission.)

Course Highlights

This course features a complete set of assignments and downloadable lecture notes.

Course Description

The theoretical frameworks of Hartree-Fock theory and density functional theory are presented in this course as approximate methods to solve the many-electron problem. A variety of ways to incorporate electron correlation are discussed. The application of these techniques to calculate the reactivity and spectroscopic properties of chemical systems, in addition to the thermodynamics and kinetics of chemical processes, is emphasized. This course also focuses on cutting edge methods to sample complex hypersurfaces, for reactions in liquids, catalysts and biological systems.

*Some translations represent previous versions of courses.

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Prof. Bernhardt Trout

Course Meeting Times

Two sessions / week
1.5 hours / session