Program

Monday July 28

08:30 - 09:00 Arrival
09:00 - 10:30 Lecture Markus Schröder
Numerical methods for quantum dynamics
  • Wavefunction representation (FBR/DVR etc.)
  • Operator representation
  • Lanczos and Davidson algorithms
10:30 - 11:00 Coffee break
11:00 - 12:30 Lecture Hans-Dieter Meyer
MCTDH Theory I
  • From the standard method to MCTDH and ML
  • Derivation of the equations of motion
  • Operator representation in sum-of-products
12:30 - 14:00 Lunch break
14:00 - 15:30 Lab David Mendive-Tapia, Hans-Dieter Meyer, Markus Schröder
Installing and troubleshooting
  • Basic install MCTDH
  • Optional: Linking to external libraries (e.g. optimized LAPACK)
15:30 - 16:00 Coffee break
16:00 - 17:30 Lab David Mendive-Tapia, Hans-Dieter Meyer, Markus Schröder
Selected problems with MCTDH I

Tuesday July 29

09:00 - 10:30 Lecture Hans-Dieter Meyer
MCTDH Theory II
  • Solving the MCTDH equations of motion
  • Computing eigenstates
  • Including temperature
10:30 - 11:00 Coffee break
11:00 - 12:30 Lecture / Lab David Mendive-Tapia
Mode combination and ML-tree generation
12:30 - 14:00 Lunch break
14:00 - 15:30 Lecture Markus Schröder
Potential energy operators in sum-of-products form
  • Tucker decomposition ("Potfit")
  • Canonical polyadic decomposition
15:30 - 16:00 Coffee break
16:00 - 17:30 Lab David Mendive-Tapia, Hans-Dieter Meyer, Markus Schröder
Selected problems with MCTDH II

Wednesday July 30

09:00 - 10:30 Lecture Oriol Vendrell
2nd quantization representation in MCTDH
10:30 - 11:00 Coffee break
11:00 - 12:30 Lecture Haobin Wang
Open quantum systems and 2nd quantization
12:30 - 14:00 Lunch break
14:00 - 15:30 lecture Oriol Vendrell
Wavefunction analysis
15:30 - 16:00 Coffee break
16:00 - 17:30 Lab David Mendive-Tapia, Hans-Dieter Meyer, Markus Schröder
Potential re-fitting to sum-of-products form
  • Using potfit to fit the potential energy surface of H2O
  • Using mccpd of fit the potential energy and dipole surfaces H3O2-

Thursday July 31

09:00 - 10:30 Lecture Fabien Gatti
Introduction to polyspherical coordinates
10:30 - 11:00 Coffee break
11:00 - 12:30 Lecture / Lab David Lauvergnat
Polyspherical coordinates and kinetic energy operators with TANA
12:30 - 14:00 Lunch break
14:00 - Free afternoon

Friday August 1

09:00 - 10:30 Lecture / Lab Graham Worth
Non-adiabatic quantum dynamics simulations / installing Quantics
10:30 - 11:00 Coffee break
11:00 - 12:30 Lab Graham Worth, David Mendive-Tapia, Markus Schröder
Non-adiabatic simulations using vibronic coupling models
12:30 - 14:00 Lunch break
14:00 - 15:30 Lecture / Lab Graham Worth
Direct Dynamics simulations
15:30 - 16:00 Coffee break
16:00 - 17:30 Lab Graham Worth, David Mendive-Tapia, Markus Schröder
Direct Dynamics Exercises
17:30 - Departure