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- Author:
-
Trout, Bernhardt
- Subject:
- Science and Technology
- Institution Name:
- M.I.T.
- Collection:
-
MIT OpenCourseWare
- Grade Level:
- Post-secondary
- Abstract:
The theoretical frameworks of Hartree-Fock theory and density functional theory are presented 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.
- Languages:
- English
- Material Type:
- Activities and Labs, Full Course, Homework and Assignments, Lecture Notes, Syllabi, Other
- Media Format:
- Text/HTML, Downloadable docs
- Conditions of Use:
-
Creative Commons Attribution-Noncommercial-Share Alike 3.0
No restrictions on your remixing, redistributing, or making derivative works.
Give credit to the author, as required.
Your remixing, redistributing, or making derivatives works comes with some
restrictions, including how it is shared.
Your redistributing comes with some restrictions. Do not remix or make
derivative works.
Copyrighted materials, available under Fair Use and the TEACH Act for US-based
educators, or other custom arrangements. Go to the resource provider to see
their individual restrictions.
Computational Quantum Mechanics of Molecular and Extended Systems, Fall 2004
Comments: