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529-0474-00L  Quantum Chemistry

SemesterSpring Semester 2016
LecturersM. Reiher
Periodicityyearly recurring course
Language of instructionGerman


AbstractIntroduction into the basic concepts of electronic structure theory and into numerical methods of quantum chemistry. Exercise classes are designed to deepen the theory; practical case studies using quantum chemical software to provide a 'hands-on' expertise in applying these methods.
ObjectiveNowadays, chemical research can be carried out in silico, an intellectual achievement for which Pople and Kohn have been awarded the Nobel prize of the year 1998. This lecture shows how that has been accomplished. It works out the many-particle theory of many-electron systems (atoms and molecules) and discusses its implementation into computer programs. A complete picture of quantum chemistry shall be provided that will allow students to carry out such calculations on molecules (for accompanying experimental work in the wet lab or as a basis for further study of the theory).
ContentBasic concepts of many-particle quantum mechanics. Derivation of the many-electron theory for atoms and molecules; starting with the harmonic approximation for the nuclear problem and with Hartree-Fock theory for the electronic problem to Moeller-Plesset perturbation theory and configuration interaction and to coupled cluster and multi-configurational approaches. Density functional theory. Case studies using quantum mechanical software.
Lecture notesHand outs will be provided for each lecture (this script has been completely revised in spring 2014 anf has been supplemented by (computer) examples that continuously illustrate how the theory works).
LiteratureTextbooks on Quantum Chemistry:
F.L. Pilar, Elementary Quantum Chemistry, Dover Publications
I.N. Levine, Quantum Chemistry, Prentice Hall

Hartree-Fock in basis set representation:
A. Szabo and N. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, McGraw-Hill

Textbooks on Computational Chemistry:
F. Jensen, Introduction to Computational Chemistry, John Wiley & Sons
C.J. Cramer, Essentials of Computational Chemistry, John Wiley & Sons
Prerequisites / Noticebasic knowledge in quantum mechanics (e.g. through course physical chemistry III - quantum mechanics) required