[QE-users] MatSQ Upcoming Webinar: "Modeling structural transitions in condensed matter: order parameters and kinetic rates from affordable amounts of simulation data"

[Gabriele Mogni]

 *MatSQ Upcoming Webinar | Tue. 9th of July 2024: 2-3 PM CEST*



We are thrilled to announce another fascinating episode in our Webinar
Series at Materials Square, to which you are all invited to participate!



*Please follow this link for free registration: *
*https://www.materialssquare.com/webinar*
<https://www.materialssquare.com/webinar>



Webinar Title: "Modeling structural transitions in condensed matter: order
parameters and kinetic rates from affordable amounts of simulation data"



Presenter: Dr. Fabio Pietrucci (Associate Professor, Sorbonne University)



Materials as well as chemical and biological systems display a wealth of
structural transitions between metastable states: understanding and
predicting these processes in terms of mechanisms and kinetics is a crucial
challenge in many disciplines, and computer simulations (in particular
molecular dynamics) can be a central tool. Common examples of condensed
mater transformations are phase transitions, like the crystallization of a
liquid, or a chemical reaction like the breaking of a solvated molecule
into two fragments, or the folding and unfolding of a protein. The
probabilities of the different states of the system are depicted by a
free-energy landscape as a function of the order parameter, and kinetic
rates can be extracted from the diffusion properties on such a landscape.


I will address two fundamental questions: What is a good order parameter
for a given structural transformation? Can we infer, at the same time, the
optimal order parameter, the associated free energy landscape and the
kinetic rates from limited, affordable amounts of simulation data? I will
present basic principles as well as the computational approaches we
recently developed to address these questions that circumvent the expensive
techniques available today.



The webinar will be held according to the following international schedules:

Tue, July 9, 2024, 05:00 ~ 06:00 | Los Angeles (PDT)

Tue, July 9, 2024, 08:00 ~ 09:00 | New York (EDT)

Tue, July 9, 2024, 14:00 ~ 15:00 | Paris (CEST)

Tue, July 9, 2024, 15:00 ~ 16:00 | Riyadh (KSA)

Tue, July 9, 2024, 17:30 ~ 18:30 | New Delhi (IST)

Tue, July 9, 2024, 21:00 ~ 22:00 | Seoul (KST)



As always, registration for Materials Square webinars is completely FREE. A
participation certificate will also be made available for download to all
members of the audience at the end of the event.



We look forward to welcoming you virtually! Many thanks for your interest
and your consideration,



The Virtual Lab Team
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