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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...