{"id":"https://openalex.org/W7167683060","doi":"https://doi.org/10.48550/arxiv.2607.05622","title":"EOM-CC Excited-State Gradients and Nonadiabatic Couplings on a Consumer GPU from a Contraction-DAG with Laplace-Transform J/K Kernels","display_name":"EOM-CC Excited-State Gradients and Nonadiabatic Couplings on a Consumer GPU from a Contraction-DAG with Laplace-Transform J/K Kernels","publication_year":2026,"publication_date":"2026-07-06","ids":{"openalex":"https://openalex.org/W7167683060","doi":"https://doi.org/10.48550/arxiv.2607.05622"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2607.05622","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2607.05622","pdf_url":"https://arxiv.org/pdf/2607.05622","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2607.05622","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5022980641","display_name":"Rub\u00e9n Dar\u00edo Guerrero","orcid":"https://orcid.org/0000-0003-4523-1788","observed_orcids":["https://orcid.org/0000-0003-4523-1788"]},"institutions":[{"id":"https://openalex.org/I36243813","display_name":"Universidad Nacional de Colombia","ror":"https://ror.org/059yx9a68","country_code":"CO","type":"education","lineage":["https://openalex.org/I36243813"]}],"countries":["CO"],"is_corresponding":true,"raw_author_name":"Guerrero, Rub\u00e9n Dar\u00edo","raw_affiliation_strings":["\u2021Quantum and Computational Chemistry Group (QCCG) , Universidad Nacional de Colombia , Bogot\u00e1 , Colombia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"\u2021Quantum and Computational Chemistry Group (QCCG) , Universidad Nacional de Colombia , Bogot\u00e1 , Colombia","institution_ids":["https://openalex.org/I36243813"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5022980641"],"corresponding_institution_ids":["https://openalex.org/I36243813"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":3,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9824000000953674,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9824000000953674,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10054","display_name":"Parallel Computing and Optimization Techniques","score":0.012299999594688416,"subfield":{"id":"https://openalex.org/subfields/1708","display_name":"Hardware and Architecture"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.0012000000569969416,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/equation-of-motion-coupled-cluster","display_name":"equation-of-motion coupled-cluster","score":0.9110000133514404},{"id":"https://openalex.org/keywords/nonadiabatic-coupling","display_name":"nonadiabatic coupling","score":0.9879999756813049},{"id":"https://openalex.org/keywords/transition-density","display_name":"transition density","score":0.46299999952316284},{"id":"https://openalex.org/keywords/full-configuration-interaction","display_name":"full configuration interaction","score":0.5699999928474426}],"concepts":[{"id":"https://openalex.org/C200106649","wikidata":"https://www.wikidata.org/wiki/Q223683","display_name":"Transpose","level":3,"score":0.6026999950408936},{"id":"https://openalex.org/C158693339","wikidata":"https://www.wikidata.org/wiki/Q190524","display_name":"Eigenvalues and eigenvectors","level":2,"score":0.574999988079071},{"id":"https://openalex.org/C34388435","wikidata":"https://www.wikidata.org/wiki/Q2267362","display_name":"Bounded function","level":2,"score":0.5723000168800354},{"id":"https://openalex.org/C190470478","wikidata":"https://www.wikidata.org/wiki/Q2370229","display_name":"Invariant (physics)","level":2,"score":0.5390999913215637},{"id":"https://openalex.org/C2781089630","wikidata":"https://www.wikidata.org/wiki/Q21856745","display_name":"Realization (probability)","level":2,"score":0.49970000982284546},{"id":"https://openalex.org/C192468462","wikidata":"https://www.wikidata.org/wiki/Q533543","display_name":"Chromophore","level":2,"score":0.42730000615119934},{"id":"https://openalex.org/C43521106","wikidata":"https://www.wikidata.org/wiki/Q2165493","display_name":"Pipeline (software)","level":2,"score":0.4205999970436096},{"id":"https://openalex.org/C167879884","wikidata":"https://www.wikidata.org/wiki/Q727568","display_name":"Balanced flow","level":2,"score":0.39959999918937683},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.39879998564720154},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.38920000195503235},{"id":"https://openalex.org/C2780990831","wikidata":"https://www.wikidata.org/wiki/Q319141","display_name":"Conjecture","level":2,"score":0.37770000100135803},{"id":"https://openalex.org/C2776029896","wikidata":"https://www.wikidata.org/wiki/Q3935810","display_name":"Relaxation (psychology)","level":2,"score":0.37369999289512634},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3504999876022339},{"id":"https://openalex.org/C2777303404","wikidata":"https://www.wikidata.org/wiki/Q759757","display_name":"Convergence (economics)","level":2,"score":0.3488999903202057},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.34869998693466187},{"id":"https://openalex.org/C2776760102","wikidata":"https://www.wikidata.org/wiki/Q5139990","display_name":"Code (set theory)","level":3,"score":0.3465999960899353},{"id":"https://openalex.org/C74193536","wikidata":"https://www.wikidata.org/wiki/Q574844","display_name":"Kernel (algebra)","level":2,"score":0.32260000705718994},{"id":"https://openalex.org/C126661725","wikidata":"https://www.wikidata.org/wiki/Q903420","display_name":"Isomerization","level":3,"score":0.31690001487731934},{"id":"https://openalex.org/C163415756","wikidata":"https://www.wikidata.org/wiki/Q126473","display_name":"Contraction (grammar)","level":2,"score":0.28519999980926514},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.2827000021934509},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.2802000045776367},{"id":"https://openalex.org/C2986766689","wikidata":"https://www.wikidata.org/wiki/Q676081","display_name":"Energy exchange","level":2,"score":0.2705000042915344},{"id":"https://openalex.org/C2777894999","wikidata":"https://www.wikidata.org/wiki/Q4781758","display_name":"Approx","level":2,"score":0.26899999380111694},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.2563999891281128},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2538999915122986},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2522999942302704}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2607.05622","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2607.05622","pdf_url":"https://arxiv.org/pdf/2607.05622","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2607.05622","doi":"https://doi.org/10.48550/arxiv.2607.05622","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2607.05622","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2607.05622","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2607.05622","pdf_url":"https://arxiv.org/pdf/2607.05622","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7167683060.pdf","grobid_xml":"https://content.openalex.org/works/W7167683060.grobid-xml"},"referenced_works_count":1,"referenced_works":["https://openalex.org/W7155165202"],"related_works":["https://openalex.org/W7202144307","https://openalex.org/W2093641586","https://openalex.org/W2494404487","https://openalex.org/W2953580630","https://openalex.org/W7117437582","https://openalex.org/W7213972129","https://openalex.org/W1657320774","https://openalex.org/W2103501421","https://openalex.org/W2074974429","https://openalex.org/W2165686015"],"abstract_inverted_index":{"We":[0,167],"present":[1,168],"a":[2,19,47,73,142,149,172,190,198],"unified,":[3],"memory-bounded":[4,208],"GPU":[5],"realization":[6],"of":[7,40,156],"equation-of-motion":[8],"coupled-cluster":[9],"(EOM-CC)":[10],"excited-state":[11,115,151],"gradients":[12,94],"and":[13,50,95,104,113,131,141,153,177,187,206],"interstate":[14],"nonadiabatic":[15],"couplings":[16],"(NACMEs)":[17],"on":[18,164],"single":[20],"8\\,GB":[21],"consumer":[22],"GPU.":[23],"Both":[24],"are":[25,210],"built":[26],"from":[27,79,124],"one":[28,80],"contraction":[29],"directed":[30],"acyclic":[31],"graph:":[32],"the":[33,37,41,61,114,118,132,146,157,165,207,211],"EOM-CC":[34],"relaxation":[35],"is":[36,86],"reverse-mode":[38],"transpose":[39],"forward":[42],"density":[43],"build":[44],"rather":[45],"than":[46],"per-state":[48],"re-derivation,":[49],"an":[51],"atomic-orbital-direct":[52],"Laplace-transform":[53],"$J/K$":[54],"kernel,":[55],"made":[56],"non-symmetric":[57],"($J^x(A,B)\\neq":[58],"J^x(B,A)$)":[59],"by":[60,189],"transition":[62],"densities,":[63],"resolves":[64],"every":[65],"energy":[66],"denominator":[67],"with":[68],"no":[69],"four-index":[70],"molecular-orbital":[71],"tensor;":[72],"two-sided":[74],"Davidson":[75],"returns":[76],"both":[77],"eigenvectors":[78],"device-resident,":[81],"spin-pure":[82],"solve.":[83],"The":[84,129,202],"pipeline":[85],"\\emph{validated":[87],"end":[88,90],"to":[89,108,122,126,180],"at":[91,194],"small":[92],"scale}:":[93],"NACMEs":[96],"match":[97],"finite":[98],"differences":[99],"across":[100],"four":[101],"spin":[102],"multiplicities":[103],"full":[105],"configuration":[106],"interaction":[107],"$<\\!10^{-12}$":[109],"for":[110],"two":[111],"electrons,":[112],"gradient":[116,152],"matches":[117],"independent":[119],"\\textsc{Psi4}":[120],"code":[121],"$\\le\\!4.6\\times10^{-7}~E_h/a_0$":[123],"\\ce{H2O}":[125],"aromatic":[127],"benzene.":[128],"kernels":[130],"ground-state":[133],"solve":[134],"reach":[135],"chromophores":[136],"($\\le\\!730$":[137],"AO)":[138,163],"in":[139],"8\\,GB,":[140],"frozen-natural-virtual":[143],"compression":[144],"lets":[145],"eigensolver":[147],"\\emph{execute}":[148],"complete":[150],"$Q$--$B$":[154],"NACME":[155],"chlorophyll-core":[158],"chromophore":[159],"\\ce{Mg}-porphine":[160],"(def2-SVP,":[161],"$439$":[162],"card.":[166],"that":[169],"run":[170],"as":[171],"\\emph{capability":[173],"demonstration}":[174],"--":[175,196],"executed":[176],"translationally":[178],"invariant":[179],"machine":[181],"zero,":[182],"but":[183],"anchored":[184],"only":[185],"piece-wise":[186],"bounded":[188],"direct":[191],"convergence":[192],"study":[193],"${\\sim}10^{-2}~E_h/a_0$":[195],"not":[197],"converged":[199],"spectroscopic":[200],"result.":[201],"validated":[203],"small-scale":[204],"capability":[205],"implementation":[209],"contribution.":[212]},"counts_by_year":[{"year":2026,"cited_by_count":3}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2026-07-09T00:00:00"}
