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Sep 2026

Breaking bonds on graphical processing units: Scalable implementations of the density-fitted CR-CC(2,3) and ΛCCSD(T) approaches.

Efficient scalable implementations are presented for two single-reference coupled-cluster (CC) methods with non-iterative corrections for triple excitations, which accurately describe single bond dissociations in molecules in contrast to the standard CCSD(T) approach. These methods are (a) the completely renormalized c...

D. Datta, M. Gordon · 0 citations
Preprint Aug 2026

An Agentic Workflow for Legacy HPC Modernization: Converting the Two-Electron-Integral Core of GAMESS

Modernizing legacy Fortran is a problem of volume: the transformations are individually routine, but the codebases can be enormous, and across much of computational science the work simply goes undone. We propose an agentic workflow that takes this work on at production scale, and we set out to measure how far such del...

Yuzhong Shen, M. Sosonkina, Peng Xu et al. · 0 citations

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