{"paper":{"title":"EOM-CC Excited-State Gradients and Nonadiabatic Couplings on a Consumer GPU from a Contraction-DAG with Laplace-Transform J/K Kernels","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cs.DC","physics.comp-ph"],"primary_cat":"physics.chem-ph","authors_text":"Rub\\'en Dar\\'io Guerrero","submitted_at":"2026-07-06T20:31:33Z","abstract_excerpt":"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, made non-symmetric ($J^x(A,B)\\neq J^x(B,A)$) by the transition densities, resolves every energy denominator with no four-index molecular-orbital tensor; a t"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2607.05622","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2607.05622/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}