eSSENCE-EMMC e-Meeting 2021

Welcome to the eSSENCE-EMMC e-Meeting 7-8 June 2021

"Multiscale modelling of materials and molecules - physics-based and data-driven"

Time & Place: 7 - 8 June, 12:00 - approx 18:00 (CEST) on Day 1, and 12:00 - 17.00 (CEST) on Day 2, via Zoom webinar platform.

Note to all registered participants: The links for Day 1 and Day 2 were sent out at midnight (CEST) both days (also to those that registered after the deadline). A few persons mailed us to say that they did not receive the Zoom-link for Day 1 but then found it in their Junk/Spam mailboxes. If you have really not received the link for Day 2 please let us know ASAP and we will deal with it!

The detailed program is available under "Program". Registration & Deadlines: Registration is now not open any more. Welcome to register until and including 6 June! Welcome to submit a contribution! If you want to have a poster (with or without an oral micropresetation) please register at the latest on Tuesday 1 June.

The e-conference is free of charge.

Invited keynote speakers

• Georg Kresse (Professor, University of Vienna, Austria) "Finite temperature properties with first principles accuracy, is machine learning the way to go?"

• Julia Contreras-García (Professor, CNRS - Paris, France) "Revealing intermolecular interactions, ionic interactions and more using the reduced density gradient and other tools"

• Olle Häggström (Professor, Chalmers University of Technology, Sweden) "Our future with AI: opportunities, risks and challenges"

• Alejandro A. Franco (Professor, Université de Picardie Jules Verne, France) "Battery processes: modelling at the coarse-grained and continuum levels"

• Anders Hagfeldt (Professor, Vice-Chancellor, Uppsala University, Sweden) "Solar power nanoscience: observations from experiment and (some) insights from theory"

Invited speakers

• Kristian Berland (Assoc. Professor, NMBU, Norway) "Next-Generation Nonlocal van der Waals Density Functionals"

• Lucie Delemotte (Assoc. Professor, SciLifeLab - KTH, Sweden) "Development and Application of Enhanced Sampling Methods"

• Jonathan Mueller (Dr., Senior scientist at Volkswagen, DE) "Advancing industrial innovation with materials modelling"

• Chao Zhang (Assoc. senior lecturer, Uppsala U) "Multi-scale modelling of electrical properties at solid-liquid interfaces"

• Hans Fraaije (Professor, Chief Science Advisor at Siemens DI SW STS, NL) "Materials discovery in industrial practice"

• Lars Pettersson (Professor, Stockholm U) "Water"

Conference components

Questions to the speakers and vivid discussions will be encouraged. We will have key-note talks, invited talks, and an e-poster session. The posters will be shown in an e-gallery and presented orally at the meeting (for those who wish). Posters on any of the themes of the meeting are all welcome!

It is of course also perfectly fine to participate without a presentation.

Instructions for the e-poster presenters can be found here. In the first step, however, you just have to register yourself and your contribution. For invited speakers, dedicted information is found here.

Conference themes

Multiscale modelling (coupling & linking of models) is a central theme in computer simulations/calculations and it is also a central theme of this meeting. We will use the term multiscale in an open and inclusive sense at this meeting.

Overall, advanced methods and models are the eSSENCE of the meeting and they are needed . . . to bridge the scales . . . to combine physics-based and data-driven approaches . . . to help modellers identify important relations and descriptors and . . . to embark on new S&T fields including complex realistic industrial problem.

There will be dedicated presentations on:

• Methods, models and codes

• Multiscale modelling (including physics-based + data-driven)

• Batteries and energy materials

• Molecules and molecular systems

• Exciting modelling applications

• Industrial modelling

• And more ...

This meeting is arranged by the Swedish national strategic e-science research programme eSSENCE in collaboration with the European Materials Modelling Council and with colleagues from our sister programme SeRC.

The meeting is supported by Uppsala University and by:

and is arranged in co-operation with: