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physics.chem-ph2026
Learning to Rank for Selected Configuration Interaction
Wan Nie, Songwei Liu, Yingying Yu +2
The accurate description of electron correlation is a central challenge in computational chemistry, with selected configuration interaction (SCI) emerging as a powerful tool to app…
physics.chem-ph2026
Multi-GPU MBE(3)-OSV-MP2 for Performant Large-Scale ab initio Calculations
Qiujiang Liang, Jun Yang
The computational acceleration of orbital-invariant local correlation methods on graphics processing units (GPUs) has remained largely unexplored due to substantial algorithmic com…