About this Abstract |
Meeting |
2025 TMS Annual Meeting & Exhibition
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Symposium
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Innovations in Energy Materials: Unveiling Future Possibilities of Computational Modelling and Atomically Controlled Experiments
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Presentation Title |
High-performance electronic structure calculations in the exascale era |
Author(s) |
Julio Gutierrez Moreno |
On-Site Speaker (Planned) |
Julio Gutierrez Moreno |
Abstract Scope |
The continuously increasing availability of high-performance computing (HPC) resources and the constant development of new codes with unprecedented accuracy and scalability have led us to a convergence between experimental methods and ab initio-based modelling approaches. Multiscale approaches, from traditional to low-scaling algorithms and upscaling using molecular dynamics with quantum accurate machine learning interatomic potentials, can be consistently integrated to solve different problems and applications in atomistic models. Based on these calculations, a new set of material properties will enter the portfolio of code capabilities; more extensive and complex systems and processes will allow us to address a broader range of users. This talk will discuss some of the tools and ideas currently being implemented within the transition to the exascale and their potential to contribute to developing novel materials for carbon-free energy applications. |
Proceedings Inclusion? |
Planned: |