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MRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and several benchmark calculations. Systems comprising more…
The advent of robust, reliable and accurate higher order Godunov schemes for many of the systems of equations of interest in computational astrophysics has made it important to understand how to solve them in multi-scale fashion. This is so…
The design and implementation of a new framework for adaptive mesh refinement (AMR) calculations is described. It is intended primarily for applications in astrophysical fluid dynamics, but its flexible and modular design enables its use…
Spatial reasoning in large language models (LLMs) has gained increasing attention due to applications in navigation and planning. Despite strong general language capabilities, LLMs still struggle with spatial transformations and multi-step…
Finite element discretizations of problems in computational physics often rely on adaptive mesh refinement (AMR) to preferentially resolve regions containing important features during simulation. However, these spatial refinement strategies…
Predictive simulations and experimental design involving extreme aero-chemo-thermo-mechanical regimes require high-fidelity material representation across diverse physical states. However, data for metals, polymers, and propellants,…
We present the IAMReX, an adaptive and parallel solver for particle-resolved simulations on the multi-level grid. The fluid equations are solved using a finite-volume scheme on the block-structured semi-staggered grids with both subcycling…
There is an emerging consensus that large amounts of gas do not shock heat in the circumgalactic medium (CGM) of massive galaxies, but instead pierce deep into haloes from the cosmic web via filaments. To better resolve this process…
This paper presents the first time implementation of the eXtended Finite Element Method (XFEM) in the general purpose commercial software COMSOL Multiphysics. An enrichment strategy is proposed, consistent with the structure of the…
Polymers are attractive in applications like flexible electronics and thermal interface materials due to their mechanical compliance and processability. However, conventional polymers have low thermal conductivity (TC), limiting their heat…
We consider problems related to initial meshing and adaptive mesh refinement for the electromagnetic simulation of various structures. The quality of the initial mesh and the performance of the adaptive refinement are of great importance…
This work surveys an r-adaptive moving mesh finite element method for the numerical solution of premixed laminar flame problems. Since the model of chemically reacting flow involves many different modes with diverse length scales, the…
In this work, we bridge standard adaptive mesh refinement and coarsening on scalable octree background meshes and robust unfitted finite element formulations for the automatic and efficient solution of large-scale nonlinear solid mechanics…
A new field of numerical astrophysics is introduced which addresses the solution of large, multidimensional structural or slowly-evolving problems (rotating stars, interacting binaries, thick advective accretion disks, four dimensional…
Recently, in-memory analog matrix computing (AMC) with nonvolatile resistive memory has been developed for solving matrix problems in one step, e.g., matrix inversion of solving linear systems. However, the analog nature sets up a barrier…
Application of artificial intelligence (AI), and more specifically machine learning, to the physical sciences has expanded significantly over the past decades. In particular, science-informed AI, also known as scientific AI or inductive…
Performing a stable, long duration simulation of driven MHD turbulence with a high thermal Mach number and a strong initial magnetic field is a challenge to high-order Godunov ideal MHD schemes because of the difficulty in guaranteeing…
The magnetohydrodynamics (MHD) equations are continuum models used in the study of a wide range of plasma physics systems, including the evolution of complex plasma dynamics in tokamak disruptions. However, efficient numerical solution…
We present a variational quantum algorithm for structural mechanical problems, specifically addressing crack opening simulations that traditionally require extensive computational resources. Our approach provides an alternative solution for…
In this article, we present a novel approach for block-structured adaptive mesh refinement (AMR) that is suitable for extreme-scale parallelism. All data structures are designed such that the size of the meta data in each distributed…