[Eoas-seminar] [Seminar-announce] Scientific Computing Seminar with Peter Coveney

[eoas-seminar at lists.fsu.edu]

"Molecular Dynamics: Probability and Uncertainty "

Peter Coveney
Centre for Computational Science,
Chemistry Department,
University College of London, United Kingdom

Please feel free to forward/share this invitation with other groups/disciplines that might be interested in this talk/topic. All are welcome to attend.

NOTE: In-person attendance is requested in our 499 Dirac Science Library (DSL) Seminar Room. Zoom access is intended for external (non-departmental) participants only.

https://fsu.zoom.us/j/94273595552
Meeting # 942 7359 5552

🎦 Colloquium recordings will be made available here, https://www.sc.fsu.edu/colloquium<https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.sc.fsu.edu%2Fcolloquium&data=05%7C02%7Csc-seminar-announce%40lists.fsu.edu%7C59827d67dda5473cd0ae08dd05b405ab%7Ca36450ebdb0642a78d1b026719f701e3%7C0%7C0%7C638672992921637649%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=z4rILGYS4wm3Fur4B2CnszRjhO50q1IE%2B2j5B%2Btryfs%3D&reserved=0>

Friday, Nov 22, 2024, Schedule:

* 1:00 to 1:30 PM Eastern Time (US and Canada)
☕ Nespresso & Teatime - 417 DSL Commons

* 1:30 to 2:30 PM Eastern Time (US and Canada)
🕟 Colloquium - 499 DSL Seminar Room

Abstract:
Molecular dynamics has been around for over 60 years. It is used in all scientific domains, from physics and chemistry, through materials to life sciences and medicine. Nothwithstanding its widespread applications, the enormous quantity of supercomputing cycles expended on it and the vast number of publications which feature it, in its conventional form of use classical molecular dynamics suffers numerous limitations, the central one of which is its lack of reproducibility. This raises fundamental questions over its scientific credibility alongside practical issues concerning why it does not deliver actionable predictions. In this talk, I will present a conceptually distinct interpretation of molecular dynamics from that which is available in textbooks, lectures and scientific papers, one based on its chaotic nature, its relationship with ergodic theory and with thermodynamics. While transforming the theoretical underpinning of molecular dynamics, this reconceptualisation also provides an immediate and practical route for making rapid, accurate and reliable predictions based on a suitably modified version of the method.

Additional colloquium details can be found here,
https://www.sc.fsu.edu/news-and-events/colloquium/1832-special-seminar-with-peter-coveney-2024-11-22<https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.sc.fsu.edu%2Fnews-and-events%2Fcolloquium%2F1832-special-seminar-with-peter-coveney-2024-11-22&data=05%7C02%7Csc-seminar-announce%40lists.fsu.edu%7C59827d67dda5473cd0ae08dd05b405ab%7Ca36450ebdb0642a78d1b026719f701e3%7C0%7C0%7C638672992921793828%7CUnknown%7CTWFpbGZsb3d8eyJFbXB0eU1hcGkiOnRydWUsIlYiOiIwLjAuMDAwMCIsIlAiOiJXaW4zMiIsIkFOIjoiTWFpbCIsIldUIjoyfQ%3D%3D%7C0%7C%7C%7C&sdata=M743pP6HqKhZgLO3hyoilvCYp0bWgt4RDmNIpUVZV9c%3D&reserved=0>

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