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Computational Quantum Mechanics of Molecular and Extended Systems

Massachusetts Institute of TechnologyUnited States10.675J
Free, no sign-up neededFall 2004English
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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.

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