Integrated Simulation at the Exascale: coupling, synthesis and performance
Lead Research Organisation:
UNIVERSITY COLLEGE LONDON
Department Name: Mathematics
Abstract
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Organisations
Publications
Bertoluzza S
(2024)
WAN Discretization of PDEs: Best Approximation, Stabilization, and Essential Boundary Conditions
in SIAM Journal on Scientific Computing
Bosy M
(2024)
Coupling finite and boundary element methods to solve the Poisson-Boltzmann equation for electrostatics in molecular solvation.
in Journal of computational chemistry
Burman E
(2023)
The Augmented Lagrangian Method as a Framework for Stabilised Methods in Computational Mechanics
in Archives of Computational Methods in Engineering
Burman E
(2024)
A second-order correction method for loosely coupled discretizations applied to parabolic-parabolic interface problems
in IMA Journal of Numerical Analysis
Fierro-Piccardo I
(2023)
An OSRC Preconditioner for the EFIE
in IEEE Transactions on Antennas and Propagation
Kailasa S
(2022)
PyExaFMM: An Exercise in Designing High-Performance Software With Python and Numba
in Computing in Science & Engineering
| Description | - Investigation of abstract coupling frameworks for computational physics codes. This gives a general framework that makes it possible to analyse the stability of complex multi-physics frameworks in which different codes with different types of discretisation need to be coupled together. - Development of a high-performance parallel grid library in Rust. Rust is a new and quickly growing programming language. As part of establishing a Rust ecosystem for scientific applications we have developed and tested on ARCHER2 a grid library in Rust that handles high-order elements of various types. - Applications to Poisson-Boltzmann Problems. These are problems that appear in the electrostatic modelling of proteins and are important in vaccine development. We have demonstrated the feasibility of coupling finite elements and boundary elements for these problems and are not developing large-scale solvers based on this coupling. |
| Exploitation Route | - The theoretical developments influence future research into the design of coupling methods - Our Rust based software is the first large-scale grid library for HPC developed in Rust and will grow and evolve for use by other groups - Our FEM/BEM coupling frameworks are still in development but are aimed to be the first widely usable HPC FEM/BEM coupling libraries. |
| Sectors | Aerospace Defence and Marine Healthcare |