Analyzer for Complex Chemistry Simulations
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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...
Open-source software unlocks rapid DNA structure generation and analysis in one workflow
Open-source software unlocks rapid DNA structure generation and analysis in one workflow Sadie Harley Scientific Editor Robert Egan Associate Editor Computational chemists at the University of Amsterdam's Van 't Hoff Institute for Molecular Sciences have developed a comprehensive software suite to create accurate models of DNA in biomolecular assemblies. Called MDNA, the user-friendly molecular modeling toolkit helps biochemists, molecular biologists, bioinformaticians, and biophysicists to...
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...
Light-induced quantum friction of carbon nanotubes in water
Abstract Friction slows down moving objects at both macroscopic and microscopic scales1. At the electronic level, quantum friction describes direct transfer of momentum between a liquid and the electrons of a solid2. Owing to its microscopic nature, this phenomenon remains experimentally challenging to capture3.