Teaching in previous terms

WS 2013/14 · WS 2014/15 · SS 2015 · WS 2015/16 · SS 2016 · WS 2016/17 · WS 2017/18 · WS2018/19


WS 2018/19

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.

Kick-off meeting for the winter term 2018/19: Tuesday, October 09, 4:15 pm in seminar room 4.23 (OC).

During the kick-off meeting the dates and actual topics will be presented/determined. We will try to find appointments that fit for every participant.

New Developments in Quantum Chemistry
[1 SWS; Prof. Dr. Johannes Neugebauer/Dr. Christian Mück-Lichtenfeld --  OC-Institut, FB Chemie & Pharmazie]

  • Orbital localization schemes
  • Local correlation methods
  • Combination of machine learning and electronic-structure theory
  • New Strategies to solve the Full CI problem
  • Wavefunction-short-range DFT
  • Modern semi-empirical methods
  • Special/automatic optimization algorithms

Excited state and nonadiabatic ab initio molecular dynamics
[1 SWS; Prof. Dr. Nikos Doltsinis -- Institut für Festkörpertheorie, FB Physik]

  • MD in excited electronic states
  • non-adiabatic MD
  • Rare events, free energy calculations, advanced sampling

Advanced computational approaches to biomolecular structure and dynamics
[1 SWS; PD Dr. Vlad Cojocaru -- MPI for Molecular Biomedicine]

  • Introduction to molecular dynamics
  • Introduction to enhanced sampling methods and free energy calculations
  • Introduction to biomolecular structure and dynamics
  • Introduction to biomolecular recognition
  • Applications of molecular simulations for biologically-relevant problems
  • Practical course on setting up and running simulations of biomolecular systems

Fortgeschrittene Simulationsmethoden (Advanced Simulation Methods)
[1 SWS; Dr. Jens Smiatek -- Helmholtz Institute Münster]

  • Aufbau und Parametrisierung von klassischen atomistischen Kraftfeldern für Molekulardynamiksimulationen
  • Eigenschaften von polarisierbaren Kraftfeldern
  • Vergröberte Kraftfelder mit molekularen Details
  • Effiziente Methoden zur Berechnung von langreichweitigen Wechselwirkungen
  • Methoden zur Berechnung von freien Energien

In addition to the lectures students are encouraged to attend CMTC talks (see Events section)

Appointments:

Decoding structures, dynamics and interactions of biomolecules [1 SWS; Dr. V. Cojocaru]:
16.01/23.01/30.01/06.02.2019 + Practical Excercise (07./08.02.2019)
Lectures always 14:15-15:45 h, seminar room 4.23 (OC), Practical Excercise always 10:00-16:00 (Place will be announced)

Excited state and nonadiabatic ab initio molecular dynamics [1 SWS; Prof. Dr. N. Doltsinis]:
29.11/06.12/13.12.2018 und 10.01/17.01/24.01/31.01.2019
always 14:00-15:30 h, room IG1, 718

Advanced Simulation Methods [1 SWS; Dr. Jens Smiatek]:
06.11/08.11/13.11/15.11/22.11.2018
always 12:30-14:00 h, seminar room 4.23 (OC)

Aspects of Modern Quantum Chemistry  [1 SWS; Prof. Dr. J. Neugebauer/Dr. Ch. Mück-Lichtenfeld]:
20.11/27.11/04.12/11.12/18.12.2018 and 08.01/29.01.2019
always 12:30 - 14:00 h, seminar room 4.23 (OC)


WS 2017/18

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.

Kick-off meeting for the winter term 2017/18: Tuesday, October 10, 4:15 pm in seminar room 4.23 (OC).

During the kick-off meeting the dates and actual topics will be presented/determined. We will try to find appointments that fit for every participant.

Group leader Dr. Jens Smiatek of the Helmholtz Institute Münster will lecture on "Statistical Thermodynamics" with a focus on "non-equilibrium thermodynamics" and "description of solutions".

Templates for further possible topics can be found here (archive) for the lectures of the past years.

Appointments:

Decoding structures, dynamics and interactions of biomolecules [1 SWS; Dr. V. Cojocaru]:
09.01./12.01./16.01./19.01.2018 + Practical Excercise (23./24.01.2018)
always at MPI für Mol. Biomedizin, Röntgenstr. 20

Ab initio Molekulardynamik [1 SWS; Prof. Dr. N. Doltsinis]:
07.12./14.12./21.12.2017, 11.01./18.01./25.01./01.02.2018
always Do, 10:00-11:30 h, seminar room 4.23 (organic chemistry institute)

Molekulare Theorie von Lösungen [1 SWS; Dr. Jens Smiatek]:
14.11./16.11./21.11./23.11./28.11./30.11./05.12.2017
always 10:30-12:00 h, seminar room 4.23 (organic chemistry institute)

Embedding techniques with QM methods [1 SWS; Prof. Dr. J. Neugebauer/Dr. Ch. Mück-Lichtenfeld]:
11.12./13.12./18.12.2017,  08.01./17.01./29.01./31.01.2018
always 10:00 - 11:30 h, seminar room 4.23 (organic chemistry institute)


WS 2016/17

Aktuelle Aspekte der Theoretischen Chemie und der Theoretischen Physik

Die Vorlesung für Studierende des M.Sc. (3. Semester) wird von den Dozenten des "Center for Multiscale Theory and Computation" (CMTC) geleitet, Beiträge weiterer Mitglieder zu Spezialgebieten sind möglich. Interessierte Doktoranden sind als Teilnehmer ebenfalls willkommen.

Vorbesprechung für das WS2016/17: Dienstag, den 18.10.2016, 15.30h, Seminarraum 4.23 (OC)
Im Rahmen dieser Vorbesprechung werden die genauen Termine und Räume für die Veranstaltungen festgelegt. Dabei versuchen wir, möglichst allen Interessierten die Teilnahme zu ermöglichen.

Challenges in Computational Chemistry

[1 SWS; Prof. Dr. J. Neugebauer/Dr. Ch. Mück-Lichtenfeld]

Dienstag, 14.00 - 15.30 Uhr (Seminarraum 423, OC): 08.11.16, 15.11.16, 29.11.16, 06.12.16, 24.01.17
Mittwoch, 16.15 - 17.45 Uhr (Hörsaal C2, OC): 23.11.16, 01.02.17

This lecture will present and discuss recent literature examples featuring challenging topics in current computational chemistry. The corresponding theoretical basics will be introduced. 
Topics that may be addressed are:

  • solution-phase quantum chemistry
  • computational on-surface chemistry
  • reverse engineering of molecular properties
  • computational catalyst/enzyme design
  • treating molecules with multi-reference character
  • computational photochemistry
  • relativistic quantum chemistry
  • automatic discovery of reaction mechanisms
  • chemical kinetics: isotope effects and tunneling
  • simplified electronic-structure methods for large chemical systems

Advanced computational approaches to biomolecular structure and dynamics

[1 SWS; Dr. V. Cojocaru]

Mittwoch, 14.15 - 15.45 Uhr (Seminarraum 423, OC): 23.11.16, 30.11.16, 07.12.16, 14.12.16 (Vorlesung)
Montag, 09.01.17 und Mittwoch, 11.01.17: 09.00 - 15.00 Uhr (Praktikum, Raum wird noch bekannt gegeben)

The focus of this lecture block will be on the application of computational methods to understand the structure and dynamics of molecules with function in biological processes. During the lecture, the student will be introduced to the biomolecular diversity and recognition. Specific examples of the applications of different computational techniques to study biomolecular structure, dynamics, and recognition will be highlighted. The lecture will cover cutting edge research, will highlight some specific applications of physico-chemical principles to study the extraordinary properties of pluripotent stem cells, and will include practical sessions. From this lecture block, the student is expected to gain interdisciplinary knowledge across physics, chemistry, and biology and to acquire the skills necessary to start research projects in the field of computational biophysics.

Verfahren zur Bestimmung Freier Energien in Computersimulationen

[1 SWS; Prof. Dr. A. Heuer]

Donnerstag, 08.15 - 10.00 Uhr (Seminarraum W043, AC/PC): 19.01.17, 26.01.17, 02.02.17, 09.02.17
Dienstag, 08.15 - 10.00 Uhr (Seminarraum 423, OC): 24.01.17, 31.01.17, 07.02.17

Freie Energie-Verfahren sind ein wesentliches Werkzeug, um aus Simulationen im Bereich der Physik, Chemie oder Biologie  thermodynamische und dynamische Informationen zu gewinnen. Tatsächlich ist das ein sehr aktives Gebiet mit vielen innovativen Entwicklungen. Wichtige Verfahren, die u.a. in der Veranstaltung besprochen werden, sind Markov State Modelling, Metadynamik, Replikaaustausch, thermodynamische Integration und Umbrella Sampling. Bei einigen der Verfahren spielt dabei das Konzept des "Reweighting" eine wichtige Rolle, also der Übergang zwischen verschiedenen Ensembles. In der Vorlesung werden sowohl die Grundlagen dieser Verfahren als auch typische Anwendungen vorgestellt.

Electronic and optical spectra of molecules and solids

[1 SWS; Prof. Dr. M. Rohlfing]

Dienstag, 14.15 - 15.45 Uhr (Raum IG1-718, Institut für Festkörpertheorie): 13.12.16, 20.12.16, 10.01.17, 17.01.17
Donnerstag, 14.15 - 15.45 Uhr (Raum IG1-719, Institut für Festkörpertheorie): 15.12.16, 12.01.16

  • Green functions and many-body perturbation theory
  • Interrelation with Hartree-Fock theory, second quantization, and density-functional theory
  • single-particle excitations, ionization energy, band structure
  • electron-hole excitations, excitons, Bethe-Salpeter equation, optical spectra


SS 2016

IRTG Course "Computational Chemistry"

[Prof. Dr. J. Neugebauer and Dr. C. Mück-Lichtenfeld]

Course details:
The course will consist of 10 lessons (45 min each) of lectures and an open computer lab, and is intended for application-oriented participants interested in state-of-the-art Computational Chemistry. Lectures will provide the necessary theoretical background and discuss typical tasks, problems, and pitfalls in applied Computational Chemistry as well as strategies to successfully solve these problems.
In the first half of the computer lab, pre-defined examples for different types of applications will be addressed. For the second half, we ask the participants to define small problems from their own work which are suited for solution by Computational
Chemistry. Selected problems will then be tackled by practical computations.

Timeframe 06.-10.06.2016
Location Seminar Room 423 and TC-Group Computer Lab, Room 409
Organic Chemistry Institute
Lectures Mon/Tue 10:00 to 11:30 and 13:00 to 14:30, Wed 10:00 to 11:30
Computer Lab 10:00 to 11:30 and 12:15 to 17:30 each day (except during lecture times)

Topics:

Characterizing energy landscapes:
– structure optimization
– frequency analyses
– transition-state search
– conformer search
– reaction profiles

Calculating chemical energetics:
– overview over energetic contributions
– statistical thermodynamics and thermochemistry
– solvent effects on molecular energetics

Calculating electronic energies:
– mean-field methods: Hartree–Fock, DFT, semi-empirics
– correlated wavefunction Quantum Chemistry: MPn, CI, CC, MCSCF
– basis sets
– typical pitfalls and how to avoid them

Special topics (if time permits):
– molecular properties
– wavefunction and density analysis tools


WS 2015/16

Recent Aspects in Theoretical Chemistry and Theoretical Physics

The lecture for Students of M.Sc. (3. semester) will be given by professors from the "Center for Multiscale Theory and Computation" (CMTC), contributions by other center members to special topics are possible.

Advanced computational approaches to biomolecular structure and dynamics
[1 to 2 SWS;  Dr. V. Cojocaru / Prof. Dr. A. Heuer (Dr. R. P. Singh) ]

Biomolecular structure, dynamics and interactions
     - Introduction to biomolecular structure, interactions, assemblies, and dynamics
     - Biological concepts addressed with computational approaches

Computational approaches to biomolecular structure and dynamics
     - Monte Carlo (MC) Methods
     - Molecular Dynamics Simulations
     - Enhanced Sampling Methods
     - Free Energy Calculations
     - Atomistic versus Coarse Grained Representations

Lecture Dates: 23.11., 30.11., 07.12., 14.12., 07.01., 11.01., 14.01., 18.01.,
                  always 14.15h - 15.45h, Seminar Room 4.23 (OC, Chemistry Dept.)
Practical Course: Wednesday 20.01., room t.b.a.

Scientific Programming
[1 SWS; Dr. M. Waller]

* Object oriented Programming
* Code-Optimization
* Parallelisation
* Scripting, Meta-Programming

Course Dates: 15.-19.02.,
                  always starting from 09.00h, all day
                  Computerlab 4.10 (OC, Chemistry Dept.)

Theory of Spectroscopy and Molecular Properties
[1 SWS; Prof. Dr. J. Neugebauer/Dr. Ch. Mück-Lichtenfeld]

* Static molecular properties
* Radiation-molecule interactions
* Time-Dependent Density Functional Theory (TDDFT)
* Properties from TDDFT: Polarizabilities, transition moments, UV/Vis spectra
* Perturbation Theory of Intermolecular Forces
* Conceptual DFT: Chemical Properties Derived from the electron density

Lecture Dates: 14.12. 10.00h - 11.30h,
                15.12. 8.00h - 9.30h,
                16.12. 10.00h - 11.30h,
                17.12. 10.00h - 11.30h and 13.30h - 15.00h,
                12.01. 10.15h - 11.45h,
                15.01. 10.15h - 11.45h,
              Seminar Room 4.23 (OC, Chemistry Dept.)

In addition to the lectures students are encouraged to attend CMTC talks (see Events section)


SS 2015

Computational Chemistry Course for students of the IRTG2027

[Prof. Dr. J. Neugebauer and Dr. C. Mück-Lichtenfeld]

Course details:
The course will consist of 10 lessons (45 min each) of lectures and an open computer lab, and is intended for application-oriented participants interested in state-of-the-art Computational Chemistry. Lectures will provide the necessary theoretical background and discuss typical tasks, problems, and pitfalls in applied Computational Chemistry as well as strategies to successfully solve these problems.
In the first half of the computer lab, pre-defined examples for different types of applications will be addressed. For the second half, we ask the participants to define small problems from their own work which are suited for solution by Computational
Chemistry. Selected problems will then be tackled by practical computations.

Timeframe 15.-19.06.2015
Location Seminar Room 423 and TC-Group Computer Lab, Room 409
Organic Chemistry Institute
Lectures 10:00 to 11:30 each day
Computer Lab 12:15 to 17:30 each day

WS 2014/15

Recent Aspects in Theoretical Chemistry and Theoretical Physics

The lecture for Students of M.Sc. (3. semester) will be given by professors from the "Center for Multiscale Theory and Computation" (CMTC), contributions by other center members to special topics are possible.

Current Aspects of Theoretical Chemistry and Physics
[1 SWS; Prof. Dr. A. Heuer/ Dr. V. Tatsis].:

* Monte Carlo (MC) Methods
* Accelarating MC Sampling
* Setting up classical Simulations
* Coarse-Grained Models

Termine: 1st half of the term, weekly,
                 Tuesdays, 14.00h-15.30h in seminar room 4.23 (OC, Chemie)

Computational biophysics: focus on biomolecular interactions
[1 SWS; Dr. V. Cojocaru]:

* Biomolecular Structure and Interactions (3 lectures)
     - Introduction to biomolecular structure, interactions and assemblies
     - Biological concepts addressed with computational approaches

 * Computational Approaches to biomolecular Interactions (4 lectures)
     - Overview of Methods
     - Molecular Dynamics Simulations
     - Enhanced Sampling Methods
     - Free Energy Calculations
     - Atomistic versus Coarse Grained Representations
     - State-of-the-art Applications of computational Biophysics Approaches to understand Biology

Termine: 2nd half of the term, weekly,
                 in seminar room 4.23 (OC, Chemie)

Advanced Density-Functional Theory
[1 SWS; Prof. Dr. J. Neugebauer/Dr. Ch. Mück-Lichtenfeld]:

* From Wavefunctions to Densities
* Some Flavors of Density-Functional Theory
* Potential Reconstruction
* Molecular property calculations in DFT
* Structure and Bonding in Terms of the Electron Density ρ
* Chemical Properties derived from ρ (Conceptual DFT)

Termine: 19.01. - 30.01. (außer donnerstags)
                 block course, always 10.00h-11.30h iin seminar room 4.23 (OC, Chemie)

Ab initio molecular dynamics
[1 SWS; Prof. Dr. N. Doltsinis]:

* Car-Parrinello MD, Born-Oppenheimer MD
* MD in electronically excited states, non-adiabatic MD
* "Rare events", free energy calculations, advanced sampling methods
* Lokal and global optimization techniques

Lecture dates: 1st half of the term, weekly,
                      Thursday, always 14.00h-15.30h in seminar room 718 (IG1, Physics)

In addition to the lectures students are encouraged to attend CMTC talks (see Events section)


WS 2013/14

Scientific programming

[Dr. M. Waller]

* Object-oriented programming
* Code optimization
* Parallelization
* Scripting, Meta-programs

Lecture dates: 10. + 11.02.2014, 10.00h-14.00h in seminar room 4.23 (OC, Chemistry)

Recent Aspects in Theoretical Chemistry and Theoretical Physics

The lecture for Students of M.Sc. (3. semester) will be given by professors from the "Center for Multiscale Theory and Computation" (CMTC), contributions by other center members to special topics are possible.

Simulation of complex physico-chemical systems
[1 SWS; Prof. Dr. A. Heuer/ Dr. V. Tatsis].:

* classical molecular mechanics and molecular dynamics
* QM/MM methods
* Coarse-Graining methods
* Monte Carlo methods

Lecture dates: 29.10. / 12.11. / 19.11. / 26.11. /  29.11. (Fri) / 10.12. / 17.12.
                      Tuesday, always 14.00h-15.30h in seminar room 4.23 (OC, Chemistry)

Ab initio molecular dynamics
[1 SWS; Prof. Dr. N. Doltsinis]:

* Car-Parrinello MD, Born-Oppenheimer MD
* MD in electronically excited states, non-adiabatic MD
* "Rare events", free energy calculations, advanced sampling methods
* Lokal and global optimization techniques

Lecture dates: 1st half of the term, weekly,
                      Thursday, always 14.00h-15.30h in seminar room 718 (IG1, Physics)

Recent aspects in quantum chemistry: Advanced Electronic-Structure Methods
[1 SWS; Prof. Dr. J. Neugebauer/Dr. Ch. Mück-Lichtenfeld]:

* Modern multiconfiguration methods
* Explicitly correlated methods
* Introduction into relativistic quantum chemistry
* Quanten-Monte-Carlo methods
* Analysis techniques for wave functions and electron density
* Non-covalent interactions

Lecture dates: 1st week of lecture free time, 
                      as a block, always 14.00h-15.30h in seminar room 4.23 (OC, Chemistry)

Scientific programming
[1 SWS; Dr. M. Waller]:

* Object-oriented programming
* Code optimization
* Parallelization
* Scripting, Meta-programs

Lecture dates: 2nd week of lecture free time,
                      as a block, always 14.00h-15.30h in seminar room 4.23 (OC, Chemistry)

In addition to the lectures students are encouraged to attend CMTC talks (see Events section)