physics.chem-ph · 2026-07-08 · No. 47

Chemical Physics, 2026-07-08.

1 new papers in physics.chem-ph. Titles, authors, abstracts. Links to arXiv. Want this in your inbox every morning? Subscribe →

01 — The papers

1 entries
  1. 01

    EOM-CC Excited-State Gradients and Nonadiabatic Couplings on a Consumer GPU from a Contraction-DAG with Laplace-Transform J/K Kernels

    Rubén Darío Guerrero

    physics.chem-ph · cs.DC · physics.comp-ph

    We present a unified, memory-bounded GPU realization of equation-of-motion coupled-cluster (EOM-CC) excited-state gradients and interstate nonadiabatic couplings (NACMEs) on a single 8\,GB consumer GPU. Both are built from one contraction directed acyclic graph: the EOM-CC relaxation is the reverse-mode transpose of the forward density build rather than a per-state re-derivation, and an atomic-orbital-direct Laplace-transform $J/K$ kernel,...

    arxiv.org/abs/2607.05622 · PDF

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