Discussion meeting on molecular benchmarks in nonadiabatic dynamics
Location: University Sorbonne, Campus Jussieu
Organisers
This discussion meeting follows up on the workshop on "Standardizing nonadiabatic dynamics: towards common benchmarks" https://www.cecam.org/workshop-details/standardizing-nonadiabatic-dynamics-towards-common-benchmarks-1304 that took place at the CECAM-FR-MOSER node in May 2024.
The scope of the workshop was to bring together experts in the developments and applications of nonadiabatic molecular dynamics methods to start discussing the possibility of introducing the concept of "benchmarks" in this domain. The lack of relevant benchmarks in the field is a pressing issue which urges for action. While low-dimensional test systems have already been established, benchmarks of methods, algorithms and implementations on realistic molecular systems are limited or completely absent. Therefore, a wide collaboration within the community on this large project devoted to create standards and propose benchmarks for nonadiabatic dynamics techniques is needed.
Some decisions were made during the workshop, that the participants are currently summarizing in a road map. This discussion meeting aims to organize further actions.
References
Federica Agostini (Institut de Chimie Physique, University Paris-Saclay/CNRS) - Organiser
Brieuc Le Dé (INSP, Sorbonne Université) - Organiser
Riccardo Spezia (Sorbonne Université & CNRS) - Organiser