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 3-5):
October 1, 4:15 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/course/view.php?id=79985 (Kurs-ID EEIDKI-2024_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!
Topics:
- 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:
https://github.com/kochgroup/intro_pharma_ai#welcome-to--introduction-to-artificial-intelligence
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
Topics:
- 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)
From 4th of December 2024, Wednesdays 2-4 PM (or alternatively 3-5 PM) at Seminarraum 519, OC/BC I.
Topics:
- 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)
Topics:
- 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) "Machine learning in the theoretical analysis and simulation of molecular systems" (3SWS)
Prof. Dr. Neugebauer, Prof. Dr. Heuer, Prof. Dr. Doltsinis, Dr. Tölle
From 8th of October, Tuesdays 12:30 AM to 2 PM at Seminarraum 519, OC/BC I.
Besides these courses, attendance of the CMTC lecture series is recommended (see events).
Additional program:
"Atomistic simulations and periodic density function theory calculations with CP2K"
Dr. Jim Bachmann
Registration via email (jim.b@uni-muenster.de) is mandatory as the seats in the computer lab are limited.
Known as the "Swiss army knife" of molecular mechanics, CP2K provides a multitude of simulation techniques within an advanced, open-source software package. An introduction to solid-state and molecular computations using the CP2K program is provided in this course. Theory is covered in the morning sessions and applied in practical sessions in the afternoon. The workshop covers the compilation and application of the software to complex use cases.
Initially, simple molecular systems are prepared to perform simulations at the quantum level. Classical simulations, offering longer timescales, are prepared and performed. Theoretical details on the underlying DFT framework are discussed in the following sessions. Mixed quantum/classical systems are investigated by QM/MM simulations. In the last session, a simple reaction will be sampled and the activation energy assessed.
The workshop will take place from 15. to 19.09.2025, 10:15-16:45 in room IG1 745.