Computational Quantum Mechanics of Molecular and Extended Systems

A molecular diagram.

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.)

Instructor(s)

MIT Course Number

10.675J / 5.675J

As Taught In

Fall 2004

Level

Graduate

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Course Features

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.

Trout, Bernhardt. 10.675J Computational Quantum Mechanics of Molecular and Extended Systems, Fall 2004. (MIT OpenCourseWare: Massachusetts Institute of Technology), http://ocw.mit.edu/courses/chemical-engineering/10-675j-computational-quantum-mechanics-of-molecular-and-extended-systems-fall-2004 (Accessed). License: Creative Commons BY-NC-SA


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