The plan is that Fridays, a speaker will give a presentation about his/her research. 

This is the time format we have: 

20 min + 10 min discussion for internal speakers

30 min + 10 min discussion for external speakers

Place: D3-114 (Onsager)  + Microsoft Teams/Zoom (if possibe) 

Schedule

07. October 2022 , 14h15

Speaker: Titus Van Erp

Title: Exchanging replicas with unequal cost, infinitely and permanently

Authors: Sander Roet, Daniel T. Zhang, and Titus S. van Erp

Abstract: We developed a replica exchange method that is effectively parallelizable even if the computational cost of the Monte Carlo moves in the parallel replicas are considerably different, for instance, because the replicas run on different type of processor units or because of the algorithmic complexity. To prove detailed-balance, we make a paradigm shift from the common conceptual viewpoint in which the set of parallel replicas represents a high-dimensional superstate, to an ensemble based criterion in which the other ensembles represent an environment that might or might not participate in the Monte Carlo move. In addition, based on a recent algorithm for computing permanents, we effectively increase the exchange rate to infinite without the steep factorial scaling as function of the number of replicas. We illustrate the effectiveness of the replica exchange methodology by combining it with a quantitative path sampling method, replica exchange transition interface sampling (RETIS), in which the costs for a Monte Carlo step can vary enormously as paths in a RETIS algorithm do not have the same length and the average path lengths tend to vary considerably for the different path ensembles that run in parallel. This combination, coined ∞RETIS, was tested on three model systems.

Reference: https://arxiv.org/abs/2205.12663

30. September 2022 , 14:15 

Speaker: Bendik S. Sannes

Title: Spin-adapted open-shell Coupled Cluster theory

23. September 2022 , 14:15 

Speaker: Lukas Baldauf

Title: A coarse-grained model for alginate hydrogels

24. June 2022 , 14:00 + Teams 

Speaker: Konrad Wilke

Title: : Investigation of the molecular mechanism of sodium chloride dissociation in water with rare event simulations

26. November 2021

Speaker: Sander Roet 

Title: ∞RETIS: hairy business

19. November 2021

Speaker: Regina Matveeva 

Title: Grand Canonical Hartree-Fock

12. November 2021

Speaker: Jocelyne Vreede, University of Amsterdam, Zoom meeting

Title: Sampling rare events in biomolecular systems

5. November 2021

Speaker: Rosario Roberto Riso  

Title: Fully consistent MO theory in QED environments

29. October 2021

Speaker: Prof. An Ghysels 

IBiTech – BioMMeda research group, Ghent University, Belgium

https://www.ugent.be/ea/ibitech/en/research/biommeda

Title: Permeability of small molecules through membranes from computer simulations

22. October 2021

Speaker: Alex Paul

Title: Efficient algorithms for coupled cluster with approximate triples for larger molecular systems

15. October 2021

Speaker: Daniel Zhang

Title: Path sampling and redox reactions