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Computational Science and Engineering Bachelor Information
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529-0474-00LQuantum ChemistryW6 credits3GM. Reiher, T. Weymuth
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 in German will be provided for each lecture (they are supplemented by (computer) examples that continuously illustrate how the theory works).

All information regarding this course, including links to the online streaming, will be available on this web page:
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
227-0161-00LMolecular and Materials Modelling Information W4 credits2V + 2UD. Passerone, C. Pignedoli
AbstractThe course introduces the basic techniques to interpret experiments with contemporary atomistic simulation, including force fields or ab initio based molecular dynamics and Monte Carlo. Structural and electronic properties will be simulated hands-on for realistic systems.
The modern methods of "big data" analysis applied to the screening of chemical structures will be introduced with examples.
ObjectiveThe ability to select a suitable atomistic approach to model a nanoscale system, and to employ a simulation package to compute quantities providing a theoretically sound explanation of a given experiment. This includes knowledge of empirical force fields and insight in electronic structure theory, in particular density functional theory (DFT). Understanding the advantages of Monte Carlo and molecular dynamics (MD), and how these simulation methods can be used to compute various static and dynamic material properties. Basic understanding on how to simulate different spectroscopies (IR, X-ray, UV/VIS). Performing a basic computational experiment: interpreting the experimental input, choosing theory level and model approximations, performing the calculations, collecting and representing the results, discussing the comparison to the experiment.
Content-Classical force fields in molecular and condensed phase systems
-Methods for finding stationary states in a potential energy surface
-Monte Carlo techniques applied to nanoscience
-Classical molecular dynamics: extracting quantities and relating to experimentally accessible properties
-From molecular orbital theory to quantum chemistry: chemical reactions
-Condensed phase systems: from periodicity to band structure
-Larger scale systems and their electronic properties: density functional theory and its approximations
-Advanced molecular dynamics: Correlation functions and extracting free energies
-The use of Smooth Overlap of Atomic Positions (SOAP) descriptors in the evaluation of the (dis)similarity of crystalline, disordered and molecular compounds
Lecture notesA script will be made available and complemented by literature references.
LiteratureD. Frenkel and B. Smit, Understanding Molecular Simulations, Academic Press, 2002.

M. P. Allen and D.J. Tildesley, Computer Simulations of Liquids, Oxford University Press 1990.

C. J. Cramer, Essentials of Computational Chemistry. Theories and Models, Wiley 2004

G. L. Miessler, P. J. Fischer, and Donald A. Tarr, Inorganic Chemistry, Pearson 2014.

K. Huang, Statistical Mechanics, Wiley, 1987.

N. W. Ashcroft, N. D. Mermin, Solid State Physics, Saunders College 1976.

E. Kaxiras, Atomic and Electronic Structure of Solids, Cambridge University Press 2010.
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