From methods to applications: challenges and opportunities in contemporary simulations
Location: Salle Dussane, ENS, Rue d'Ulm 45, Paris France
Organisers
Simulation and modelling are today an indespensable theoretical tool to investigate the microscopic origin of complex phenomena. Their value is clearly recognized by the scientific community, as testified by the Nobel prize assigned to Kohn and Pople in 1998, and to Warshel, Levitt and Karplus 2013.
Progress in the field, driven by the development of new methods and algorithms, is ongoing and, fostered by strong interdisciplinary collaborations, enables applications of growing societal impact. The increase of computational power, with the advent of the first exascale computer, further extends the domains of science and the complexity of problems that can be tackled. Disruptive approaches such as Machine Learning create additional venues for exciting applications and computational discoveries. Indeed, nowadays, simulations are used in virtually any scientific domain: physics and chemistry, but also including engineering, biology and medicine.
The amazing growth of the field led one of its pioneers, Giovanni Ciccotti, to close the School that he co-organized in Erice in 2005 stating that simulation and modelling had become too broad to be discussed in a single event, and that there would have not been another school similar to those that he had spearheaded in Varenna (1985), Como (1995), and Erice (2005). In this conference, we wish to (partly) challenge this conclusion and bring together researchers from a broad range of scientific fields to analyze current progress in simulation techniques and how these help addressing relevant problems.
Ah, yes: we will also take this opportunity to celebrate Giovanni Ciccotti’s 80th birthday!
More in detail, the major contribution to the success of atomistic simulations is still due to the development of novel physics-based methods and algorithms and considerable innovative research with this focus exits. Examples include methods to model atomic interactions combining accuracy and computational efficiency, techniques to sample the configuration space of complex systems or the trajectory space of reactions, methods to study non-equilibrium systems, multiscale (in length and time) approaches, theory and application of machine learning and much more. These developments have greatly benefitted from exchanges with the mathematics community. However, percolation of ideas between different communities (e.g solid state and physical chemistry for electronic excited state simulations) engaged in methods’ development can still be relatively slow so that the benefits of sharing formal tools are not fully exploited.
This workshop is an attempt to improve communication and create a venue for a broad overview of exciting recent developments for an audience of simulators with different specific domains and researchers devoted to formal developments.
We plan to do so by (a) focusing on methods, where – despite different application domains – the underlying formalisms (statistical, classical, and quantum mechanics) provide a natural common language, (b) inviting mostly young researchers to present recent and innovative work to an audience that includes leading, more established experts. We believe that this “broad methodological view” will foster dialog among different communities and are confident that the format will optimize focus on recent challenges and new directions in a context that maximizes exchange of information, networking, and new synergies. The discussions, in the spirit of CECAM activities, will greatly benefit from the presence and active participation of a diverse audience and from focusing on open challenges and opportunities for collaborative work.
References
Federica Agostini (Institut de Chimie Physique, University Paris-Saclay/CNRS) - Organiser & speaker
Virginie MARRY (Laboratoire PHENIX) - Organiser
Rodolphe Vuilleumier (Sorbonne Université - ENS-PSL) - Organiser
Italy
Simone Meloni (University of Ferrara) - Organiser
Switzerland
Sara Bonella (CECAM HQ) - Organiser