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0000001799 20W 4SWS VI Advanced Electronic Structure   Hilfe Logo

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Advanced Electronic Structure 
0000001799
lecture with integrated exercises
4
Winter semester 2020/21
TUM Department of Chemistry
(Contact information)
Details
Allocations: 1 
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In this lecture we will take a grand tour through modern computational approaches to molecular modeling. The approaches covered range from (semi-empirical) atomistic potentials/force fields to first-principles techniques that explicitly account for the electronic structure. The aim of the lecture is to provide a first understanding about the underlying methodology, the pros and cons of every approach, as well as the current limitations and challenges.

On demand the lecture will be given in English.

Course registration is required and all other course information is given in Moodle.

List of Topics:

Concept of a PES , Target quantities (geometry, vibs, mol. properties)
Force Fields, Concepts, Parameterization, Validation, Docking
Foundations of MO Theory/Tight-Binding, Semi-Empirical Implementations of MO
Hartree-Fock Theory, Basics, SCF, Performance
Basis Sets
Electron Correlation, Excited Slater Determinants, MP perturbation theory, CI, CC and Performance
DFT, Foundations, XC Functionals, Jacobs Ladder
TD-DFT, Excited States
QM/MM, density-embedding, implicit solvation
Machine Learning methods
Quantum Mechanics, Electronic Structure Theory, Molecular Structure and Statistical Mechanics at the level of the respective BSc courses
German

The lecture and exercises will be presented online. Every topical block starts on Tuesday. Exercise groups will be with synchronous attendance. Lectures will be either synchronous (Tue 14:15-15:45) or presented as recordings via Moodle.
Details
Für die Anmeldung zur Teilnahme müssen Sie sich in TUMonline als Studierende*r identifizieren.
Note: You need to register to gain access to the accompanying Moodle course. Please, register before Nov 1.
Zusatzinformationen
1) C.J. Cramers, Essentials of Computational Chemistry
2) F. Jensen, Introduction to Computational Chemistry
3) E. Lewars, Computational Chemistry
4) W. Koch, M. C. Holthausen, A Chemist's guide to DFT
5) W. J. Hehre, A Guide to MM and QM calculations
Online information
e-learning course (moodle)