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Advanced Electronic Structure
Advanced Electronic Structure (CH3333)

Course 0000001799 in WS 2021/2

General Data

Course Type lecture with integrated exercises
Semester Weekly Hours 4 SWS
Organisational Unit TUM Department of Chemistry
Lecturers Karsten Reuter
Christoph Scheurer
Dates Tue, 14:00–16:00
Thu, 14:00–16:00

Assignment to Modules

  • CH3333: Fortgeschrittene elektronische Struktur / Advanced Electronic Structure
    This module is included in the following catalogs:
    • Specific catalogue of special courses for condensed matter physics
    • Complementary catalogue of special courses for nuclear, particle, and astrophysics
    • Complementary catalogue of special courses for Biophysics
    • Complementary catalogue of special courses for Applied and Engineering Physics

Further Information

Courses are together with exams the building blocks for modules. Please keep in mind that information on the contents, learning outcomes and, especially examination conditions are given on the module level only – see section "Assignment to Modules" above.

additional remarks 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
Links E-Learning course (e. g. Moodle)
TUMonline entry

Equivalent Courses (e. g. in other semesters)

WS 2020/1 Advanced Electronic Structure Reuter, K. Scheurer, C. Thu, 14:00–16:00
Tue, 14:00–16:00
WS 2019/20 Advanced Electronic Structure Reuter, K. Scheurer, C. Thu, 14:00–16:00
Tue, 14:00–16:00
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