A Scalable Framework for Complex Chemistry Simulations
No mentions found
This entity hasn't been tracked yet, or Iris is still building its knowledge base.
Related Articles from SNS
SEDACS: A Scalable Framework for Complex Chemistry Simulations
arXiv:2606.03140v1 Announce Type: new Abstract: Graph-based linear-scaling electronic-structure theory provides a scalable framework for parallel quantum-mechanical molecular dynamics (QMD) simulations by exploiting the nearsightedness of the non-local electronic connectivity in non-metallic systems. When combined with recent shadow molecular dynamics in an extended-Lagrangian formulation, it enables stable long-time simulations of large, chemically active systems. This article introduces...
MARUT: An Exascale-Ready, GPU-Accelerated High-Order CFD Framework with AMR for High-Speed Flows and Finite-Rate Chemistry
arXiv:2605.26388v3 Announce Type: replace Abstract: We present MARUT, a scalable multi-GPU computational fluid dynamics (CFD) framework designed for high-fidelity simulations of compressible flows spanning subsonic to hypersonic regimes, including chemically reacting nonequilibrium flows with finite-rate chemistry and adaptive mesh refinement (AMR). The framework addresses a central challenge in contemporary scientific computing: the development of numerically accurate and computationally...
Predictive surrogates could cut quantum computing measurement overhead by more than 99.97%
June 6, 2026 feature Predictive surrogates could cut quantum computing measurement overhead by more than 99.97% Ingrid Fadelli Author Sadie Harley Scientific Editor Robert Egan Associate Editor Quantum computers, systems that process information leveraging quantum mechanical effects, have the potential of outperforming classical computers on some tasks. Despite their potential, the use of these systems remains very limited, due to their high cost and other challenges that have so far...