08.128.745 Moderne Rechenmethoden der Physik kondensierter/weicher Materie

Veranstaltungsdetails

Lehrende/r: Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson

Veranstaltungsart: online: Vorlesung/Übung

Anzeige im Stundenplan: 08.128.745

Semesterwochenstunden: 4

Credits: 6,0

Unterrichtssprache: Englisch

Min. | Max. Teilnehmerzahl: - | -

Voraussetzungen / Organisatorisches:
The lecture will be given in English.
Format: 3V + 1Ü.
 

Inhalt:
Introduction to statistical mechanics: Ensembles, error estimates 
Free energy calculations: Thermodynamic integration
Histogram reweighting and Bennet's acceptance ratio
Replica Exchange molecular dynamics, weighted histogram analysis
Umbrella sampling; Principal component analysis
Metadynamics 
Kinetics: Transition state theory
Kinetics: Hyperdynamics
Kinetics: Markov state models, clustering
Kinetics: Bayesian approaches, commitment probability
Born-Oppenheimer approximation, electronic charge density
Thomas-Fermi approximation to Kohn-Sham DFT
Kohn-Sham equations and basis set expansions
Exchange-correlation functional, derivative discontinuity

Empfohlene Literatur:
Understanding Molecular Simulations, second edition, D. Frenkel & B Smit, Academic Press
Statistical mechanics: Theory and Molecular Simulation, M.E. Tuckermann, Oxford University Press

Digitale Lehre:
The course will make use of moodle where a bbb room for the lectures will be organized.

Termine
Datum Von Bis Raum Lehrende/r
1 Mo, 12. Apr. 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
2 Do, 15. Apr. 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
3 Mo, 19. Apr. 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
4 Do, 22. Apr. 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
5 Mo, 26. Apr. 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
6 Do, 29. Apr. 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
7 Mo, 3. Mai 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
8 Do, 6. Mai 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
9 Mo, 10. Mai 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
10 Mo, 17. Mai 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
11 Do, 20. Mai 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
12 Do, 27. Mai 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
13 Mo, 31. Mai 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
14 Mo, 7. Jun. 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
15 Do, 10. Jun. 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
16 Mo, 14. Jun. 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
17 Do, 17. Jun. 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
18 Mo, 21. Jun. 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
19 Do, 24. Jun. 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
20 Mo, 28. Jun. 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
21 Do, 1. Jul. 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
22 Mo, 5. Jul. 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
23 Do, 8. Jul. 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
24 Mo, 12. Jul. 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
25 Do, 15. Jul. 2021 08:15 09:45 N.N. Dr. Robinson Cortes Huerto; Dr. Giovanni Settanni; Dr. Omar Valsson
Veranstaltungseigene Prüfungen
Beschreibung Datum Lehrende/r Pflicht
1. Mündliche Prüfung k.Terminbuchung Ja
2. Mündliche Prüfung k.Terminbuchung Ja
Übersicht der Kurstermine
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Lehrende/r
Dr. Giovanni Settanni
Dr. Omar Valsson
Dr. Robinson Cortes Huerto