Modeling for solar fuels from first principles to real applications
Nuria Lopez a
a Institute of Chemical Research of Catalonia, ICIQ
Materials for Sustainable Development Conference (MATSUS)
Proceedings of MATSUS Fall 2023 Conference (MATSUSFall23)
#DEVSF - Solar fuels: moving from materials to devices
Torremolinos, Spain, 2023 October 16th - 20th
Organizers: Franky Esteban Bedoya Lora, Anna Hankin and Camilo A. Mesa
Invited Speaker, Nuria Lopez, presentation 293
DOI: https://doi.org/10.29363/nanoge.matsus.2023.293
Publication date: 18th July 2023

In my talk I will revise the recent efforts done in my group regarding the integration of first principles studies into more advanced multiscale simulations. I will show the main difficulties and bottlenecks for the implementation of a more robust computational framework that can be used in a more general manner and that should give us access to more adequate models in the field. For instance I will address the main difficulties in the modeling of excited states and how they are more ubiquotous and diverse than previously considered and how modeling can address some of the challenges ahead of us to obtain proper representations. Also I will revise the types of approaximations when attempting multiscale approaches and how they need to be tuned and supported by machine learning techniques in some of the cases to reduce the dimensionality problems and the low energy events that typically consume the simulation times.

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