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

 

02.06.2023 , 14h15

Speaker: Eirik Kjønstad

Title: TBA

 

19.05.2023 , 14h15

Speaker: Melisa Mariel Gianetti

Title: Increasing friction with temperature: an unusual behavior

Abstract: 

In confined geometries, friction is affected by temperature, usually exhibiting a regular "thermolubric" behavior, with friction decreasing as temperature increases at microscopic scales. The reverse, namely friction increasing with temperature, is far less common, although it has been observed in specific situations.

In this talk I will introduce a recently developed model for zwitterionic monolayers, and I will describe our investigation on its tribological response to changes in temperature, applied load and sliding velocity by means of molecular-dynamics simulations. The main outcome of this work is a remarkable increase of friction with temperature. I will describe the explanation we found for this result, and I will also compare it to an analogous charge-free system.

I will also briefly introduce the aims of the SSLiP* project that brought me to the NTNU and which is my role within it.

*Scaling-up SuperLubricity into Persistence

 

28.04.2023 , 14h15

Speaker: Alexander Paul

Title: XAS of water clusters

 

21.04.2023 , 14h15

Speaker: Daniel Tianhou Zhang  

Title: Infinite Swapping & Asynchronous Path Sampling

 

31.03.2023 , 14h15

Speaker: Regina Matveeva   

Title: Particle-breaking Hartree-Fock theory for open molecular systems.

 

17.03.2023 , 14h15

Speaker: Rosario R. Riso  

Title: Chiral fields and molecules: Enantiodiscrimination and Stereoselectivity

 

10.03.2023 , 14h15

Speaker: Titus van Erp 

Title: Infinity-RETIS: Unlocking Exact Dynamics of Rare Molecular Events with Efficient Non-synchronous Replica Exchange Path Sampling

Abstract

Rare events, such as protein folding, chemical reactions, nucleation, and membrane permeation, are important molecular processes that cannot be studied using traditional Molecular Dynamics (MD) simulations due to their long timescales. To overcome this challenge, Transition Interface Sampling (TIS) has been developed [1], which uses Monte Carlo techniques to sample path ensembles in MD trajectory space and provides fast and exact information on the dynamics of rare events. The efficiency of TIS can be further improved by using Replica Exchange TIS (RETIS) [2], which executes replica exchange moves between path ensembles. However, RETIS is not easily parallelizable as MD trajectories have different lengths, leading to unbalanced CPU costs for Monte Carlo moves. The Infinity-RETIS method solves this problem by incorporating non-synchronous replica exchange techniques [3] and allows for an infinite number of replica exchange moves to be executed between standard MC moves without incurring significant computational cost. This method provides a highly efficient and parallelizable solution for studying rare molecular events and obtaining precise information on their dynamics.

References

[1]T. van Erp, D. Moroni, P. Bolhuis, The Journal of Chemical Physics, 118, 7762-7774 (2003) [2]T. van Erp, Phys. Rev. Lett., 98, 268301 (2007) [3]S. Roet, D. Zhang, T. van Erp, J. Phys. Chem. A, 126, 8878-8886 (2022)

 

17.02.2023 , 14h15

Speaker: Matteo Castagnola 

Title: Polaritonic response theory for exact and approximate wave functions

 

10.02.2023 , 14h15

Speaker: Sara Angelico 

Title: Coupled Cluster theory in Cavity Born-Oppenheimer approximation

 

03.02.2023 , 14h15

Speaker: Gaston Courtade  

Title: Combining experiments and simulations to understand multidomain proteins

 

27.01.2023 , 14h15

Speaker: Gunnar Lange 

Title: What can topology do for you?

Topological ideas have become increasingly relevant in physics, chemistry and material science in recent years. Topology can help explain existing experimental data, and can also guide and open new avenues of research.

In this talk, I will give a broad overview of topological ideas both in the context of my own research in band topology, and in a wider context. I will also discuss how light-matter coupling can impact topology, and vice-versa. 

 

13.01.2023 , 14h15

Speaker: Lu Xia 

Title: Interactions between point defects and internal interfaces in bismuth ferrite

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04.11.2022 , 14h15

Speaker: John Philbin fra UCLA, California

Title: From superradiant nanomaterials to ultracold molecules

 

28. October 2022 , 14h15

Speaker: Marcus Takvam Lexander

Title: Dynamics in QED Cavities

 

21. October 2022 , 14h15

Speaker: Tor Strømsem Haugland

Title: Application of computer aided derivation and code generation for CCSDT and QED-CCSD

 

17. October 2022 , 10h30

Speaker: Trond Saue, CNRS --- Université Toulouse III-Paul Sabatier

Title: Does chemistry need more physics?

 

14. October 2022 , 14h15

Speaker: Eirik Falck da Silva, SINTEF

Title: Applications of Computational Chemistry in Solvent Based Separations

 

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

 

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