M. Sc. Students

Current Aspects of Theoretical Chemistry and Theoretical Physics

This course for M. Sc. students (3rd semester) will be taught by lecturers of the "Center for Multiscale Theory and Computation" (CMTC). Additional contributions to this course by other lecturers are possible. Interested PhD students are cordially invited to participate.

The modul is available each winter term.

Date and location of the Kick-off meeting for the next (winter) term (lectures 3-6):

Wednesday, October 4th 2023, 4 PM, Room 519 at OC/BC I (seminar room AK Neugebauer)

During the kick-off meeting the dates and actual topics will be presented/determined.

Please register via email to j.neugebauer@uni-muenster.de .


ATTENTION: The following lectures and courses can be chosen as part of the module, but overall only 4 SWS are needed.


(1) "Introducion to artificial intelligence" (2SWS)

PD Dr. Oliver Koch (Inst. für Pharm. und Med. Chemie, http://www.agkoch.de)

Course dates: Fridays 10-12 AM, (lecture 10-11 AM, exercises with Jupyter Notebooks 11-12 AM), seminar room 1 at Pharmacampus.

Learnweb: https://sso.uni-muenster.de/LearnWeb/learnweb2/enrol/index.php?id=72939 (Kurs-ID EEIDKI-2023_2, self-registration without key)

This lecture is a hybrid lecture, in addition recordings will be made available online.

Please bring a Laptop for the exercises!

- Introduction to neural networks
- Basics of chemoinformatics and data science
- Deep Learning/Convolutional/Recurrent/Graph Neural Networks and Autoencoders
- Applicatons in Chemistry/Pharmacy and drug design

A first overview can be obtained from the Jupyter Notebooks used for the exercises at github:


Corresponding publication: https://onlinelibrary.wiley.com/doi/10.1002/ardp.202200628

More information about the Jupyter Notebooks will be given within the lectures.


(2) "Introduction to scientific computing at NWZ" (2SWS)

Dr. M. Korth (IVV NWZ)

Preliminaries & course dates: see https://sso.uni-muenster.de/LearnWeb/learnweb2/course/view.php?id=56425

- CIT and IVV NWZ resources
- Research software engineering
- Cloud computing
- Research data management
- Jupyter Notebooks
- High Performance Computing
- Machine learning


(3) "Computational Exploration of Chemical Reaction Networks" (1SWS)

Dr. Ch. Mück-Lichtenfeld (Organisch-Chemisches Institut)

- The Topology of the Potential Energy Surface
- Fast Quantum Chemical Exploration Methods
- Basic Exploration Techniques
- Automatic Exploration Techniques
- Interactive Quantum Chemistry
- Complex Reaction Networks / Kinetic Modeling

(4) "Excited-State Electronic-Structure Methods" (1SWS)

Prof. Dr. Johannes Neugebauer (Organisch-Chemisches Institut)

- Introduction: photoinitiated processes
- Adiabatic vs. diabatic representations
- Non-crossing rule and conical intersections
- General strategies to calculate excited states
- Hartree-Fock and ΔSCF
- Configuration-Interaction Singles and improvements
- Time-Dependent Hartree-Fock
- Time-Dependent Density-Functional Theory and the Tamm-Dancoff Approximation
- TDDFT extensions: Corrections for conical intersections, pp-TDA, hh-TDA, spin-flip TDDFT
- Algebraic Diagrammatic Construction (ADC) methods
- Linear-response/Equation-of-motion Coupled Cluster


(5) "Theoretical Description of Electrochemical Processes" (1SWS)

Dr. Diddo Diddens (Helmholtz-Institut Münster)



(6) "Computational Material Chemistry and Physics" (1SWS)

PD Dr. Samir Amirjalayer (Institut für Festkörperphysik)


- Computational Surface Science

Please register for the lecture in Learnweb: https://sso.uni-muenster.de/LearnWeb/learnweb2/enrol/index.php?id=73576 (self enrolment without key)


(7) "Machine learning in the theoretical analysis and simulation of molecular systems" (2SWS)

Prof. Dr. Neugebauer, Prof. Dr. Heuer, Prof. Dr. Doltsinis, PD Dr. Saeed Amirjalayer

see https://www.uni-muenster.de/CeNoS/en/InterKIWWU/Lehre/anwendungen/ml_in_der_theoretischen_analyse_molekularer_systeme.html


Besides these courses, attendance of the CMTC lecture series is recommended (see events).