Instructor:
Professor Cecilia Clementi <cecilia.clementi@fu-berlin.de>
Tutors:
Dr. Lorenzo Giambagli
Zeno Schätzle
Lecture time:
Tuesday 10:00-12:00
Wednesday 10:00-12:00
Lecture location:
The lectures will be in person and will be held in 0.1.01 Lecture Hall B (Arnimallee 14).
Tutorial location and time:
All tutorials will be in person and will be held on Tuesday 12:00-14:00 in room 1.4.03 Seminarraum T2 (Arnimallee 14).
The repository for the tutorials is located at https://github.com/ClementiGroup/AdvCompPhy2526
Please create a GitHub account (not Gitlab) and send your username (not account email) to klara.bonneau@fu-berlin.de to be granted access to the repository.
The course will cover:
- computational methods for electronic structure calculations
- molecular dynamics and Monte Carlo methods
- machine learning and applications in computational Physics
Lecture Schedule (tentative)
01. Tuesday, October 14
Introduction
Tutorial: Python introduction
02. Wednesday, October 15
Solving the Schrödinger equation for complex molecular systems
Hartree-Fock methods
03. Tuesday, October 21
Quantum Monte Carlo methods
Related Tutorial
04. Wednesday, October 22
Quantum Monte Carlo methods
05. Tuesday, October 28
Density Functional Theory
Related Tutorial
06. Wednesday, October 29
Density Functional Theory
07. Tuesday, November 4
Molecular dynamics: force fields
Related Tutorial
08. Wednesday, November 5
Molecular dynamics: integrators
09. Tuesday, November 11
Molecular Dynamics: electrostatic treatment
Related Tutorial
10. Wednesday, November 12
Molecular Dynamics: implicit & explicit solvent methods
11. Tuesday, November 18
Molecular Dynamics: Langevin Dynamics
Related Tutorial
12. Wednesday, November 19
Molecular Dynamics: kinetics & MSM
13. Tuesday, November 25
Monte Carlo methods
Related Tutorial
14. Wednesday, November 26
Intro to machine learning: primer on statistics
15. Tuesday, December 2
Intro to machine learning
Related Tutorial
16. Wednesday, December 3
Deep Learning Architectures
17. Tuesday, December 9
Deep Learning Architectures
Related Tutorial
18. Wednesday, December 10
Dimensionality reduction and reaction coordinates
19. Tuesday, December 16
ML potentials
Related Tutorial
20. Wednesday, December 17
ML potentials
21. Tuesday, January 6
ML potentials
Related Tutorial
22. Wednesday, January 7
ML for coarse-graining
23. Tuesday, January 13
Generative models
Related Tutorial
24. Wednesday, January 14
Generative models
25., Tuesday, January 20
Physical Interpretation of ML Models
Related Tutorial
26. Wednesday, January 21
Physical Interpretation of ML Models
27. Tuesday, January 27
Deep Quantum Monte Carlo
Related Tutorial
28. Wednesday, January 28
Deep Quantum Monte Carlo
29. Tuesday, February 3
Project Development
Related Tutorial
30. Wednesday, February 4
Project Development
31. Tuesday, February 10
Project presentations
Related Tutorial