{"id":"https://openalex.org/W7213517256","doi":"https://doi.org/10.48550/arxiv.2609.18654","title":"Variational computation of anharmonic ground and excited vibrational eigenstates using bound Quartic Force Fields: Application with MCTDH and ElVibRot","display_name":"Variational computation of anharmonic ground and excited vibrational eigenstates using bound Quartic Force Fields: Application with MCTDH and ElVibRot","publication_year":2026,"publication_date":"2026-09-16","ids":{"openalex":"https://openalex.org/W7213517256","doi":"https://doi.org/10.48550/arxiv.2609.18654"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2609.18654","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.18654","pdf_url":"https://arxiv.org/pdf/2609.18654","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/2609.18654","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5114307403","display_name":"Ali Al-Jaaidi","orcid":"https://orcid.org/0009-0009-1471-5633","observed_orcids":["https://orcid.org/0009-0009-1471-5633"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I277688954","display_name":"Universit\u00e9 Paris-Saclay","ror":"https://ror.org/03xjwb503","country_code":"FR","type":"education","lineage":["https://openalex.org/I277688954"]},{"id":"https://openalex.org/I4210121618","display_name":"Institut des Sciences Mol\u00e9culaires d'Orsay","ror":"https://ror.org/0211r2z47","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4210121618"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Al-Jaaidi, Ali","raw_affiliation_strings":["\u2020Universit\u00e9 Paris-Saclay , CNRS , Institut des Sciences Mol\u00e9culaires d'Orsay , 91405 , Orsay , France "],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"\u2020Universit\u00e9 Paris-Saclay , CNRS , Institut des Sciences Mol\u00e9culaires d'Orsay , 91405 , Orsay , France ","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4210121618"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033734569","display_name":"David Lauvergnat","orcid":"https://orcid.org/0000-0002-8258-3531","observed_orcids":["https://orcid.org/0000-0002-8258-3531"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I277688954","display_name":"Universit\u00e9 Paris-Saclay","ror":"https://ror.org/03xjwb503","country_code":"FR","type":"education","lineage":["https://openalex.org/I277688954"]},{"id":"https://openalex.org/I4210121618","display_name":"Institut des Sciences Mol\u00e9culaires d'Orsay","ror":"https://ror.org/0211r2z47","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4210121618"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Lauvergnat, David","raw_affiliation_strings":["\u2020Universit\u00e9 Paris-Saclay , CNRS , Institut des Sciences Mol\u00e9culaires d'Orsay , 91405 , Orsay , France "],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"\u2020Universit\u00e9 Paris-Saclay , CNRS , Institut des Sciences Mol\u00e9culaires d'Orsay , 91405 , Orsay , France ","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4210121618"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5010818136","display_name":"Daniel Pel\u00e1ez","orcid":"https://orcid.org/0000-0003-3924-7804","observed_orcids":["https://orcid.org/0000-0003-3924-7804"]},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I277688954","display_name":"Universit\u00e9 Paris-Saclay","ror":"https://ror.org/03xjwb503","country_code":"FR","type":"education","lineage":["https://openalex.org/I277688954"]},{"id":"https://openalex.org/I4210109968","display_name":"Institut de Chimie Physique","ror":"https://ror.org/016r2hq43","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4210109968"]},{"id":"https://openalex.org/I4210121618","display_name":"Institut des Sciences Mol\u00e9culaires d'Orsay","ror":"https://ror.org/0211r2z47","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4210121618"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Pel\u00e1ez, Daniel","raw_affiliation_strings":["\u2020Universit\u00e9 Paris-Saclay , CNRS , Institut des Sciences Mol\u00e9culaires d'Orsay , 91405 , Orsay , France ","\u2021Universit\u00e9 Paris-Saclay , CNRS , Institut de Chimie Physique , 91405 , Orsay , France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"\u2020Universit\u00e9 Paris-Saclay , CNRS , Institut des Sciences Mol\u00e9culaires d'Orsay , 91405 , Orsay , France ","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4210121618"]},{"raw_affiliation_string":"\u2021Universit\u00e9 Paris-Saclay , CNRS , Institut de Chimie Physique , 91405 , Orsay , France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4210109968"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.6215999722480774,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.6215999722480774,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.14059999585151672,"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/T11111","display_name":"Spectroscopy and Laser Applications","score":0.07039999961853027,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/quartic-force-field","display_name":"quartic force field","score":0.9779999852180481},{"id":"https://openalex.org/keywords/multiconfiguration-time-dependent-hartree","display_name":"MCTDH","score":0.8949999809265137},{"id":"https://openalex.org/keywords/canonical-polyadic-decomposition","display_name":"canonical polyadic decomposition","score":0.8740000128746033},{"id":"https://openalex.org/keywords/tensor-decomposition","display_name":"tensor decomposition","score":0.5759999752044678},{"id":"https://openalex.org/keywords/infrared-spectroscopy","display_name":"infrared spectroscopy","score":0.7509999871253967}],"concepts":[{"id":"https://openalex.org/C147724859","wikidata":"https://www.wikidata.org/wiki/Q545228","display_name":"Anharmonicity","level":2,"score":0.7281000018119812},{"id":"https://openalex.org/C158693339","wikidata":"https://www.wikidata.org/wiki/Q190524","display_name":"Eigenvalues and eigenvectors","level":2,"score":0.5672000050544739},{"id":"https://openalex.org/C130432447","wikidata":"https://www.wikidata.org/wiki/Q11420049","display_name":"Quartic function","level":2,"score":0.5550000071525574},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.5515999794006348},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.511900007724762},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4465999901294708},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.41830000281333923},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.4099000096321106},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.3856000006198883},{"id":"https://openalex.org/C129844170","wikidata":"https://www.wikidata.org/wiki/Q41299","display_name":"Quadratic equation","level":2,"score":0.3698999881744385},{"id":"https://openalex.org/C77553402","wikidata":"https://www.wikidata.org/wiki/Q13222579","display_name":"Upper and lower bounds","level":2,"score":0.3668000102043152},{"id":"https://openalex.org/C74650414","wikidata":"https://www.wikidata.org/wiki/Q11397","display_name":"Classical mechanics","level":1,"score":0.3587000072002411},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.3418999910354614},{"id":"https://openalex.org/C64618476","wikidata":"https://www.wikidata.org/wiki/Q164296","display_name":"Variational method","level":2,"score":0.33489999175071716},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.3346000015735626},{"id":"https://openalex.org/C130787639","wikidata":"https://www.wikidata.org/wiki/Q5645293","display_name":"Hamiltonian (control theory)","level":2,"score":0.3336000144481659},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.32989999651908875},{"id":"https://openalex.org/C96403706","wikidata":"https://www.wikidata.org/wiki/Q543956","display_name":"Monodromy","level":2,"score":0.29980000853538513},{"id":"https://openalex.org/C28719098","wikidata":"https://www.wikidata.org/wiki/Q44946","display_name":"Point (geometry)","level":2,"score":0.2924000024795532},{"id":"https://openalex.org/C177918212","wikidata":"https://www.wikidata.org/wiki/Q803623","display_name":"Perturbation (astronomy)","level":2,"score":0.29170000553131104},{"id":"https://openalex.org/C88850056","wikidata":"https://www.wikidata.org/wiki/Q3274262","display_name":"Imaginary time","level":5,"score":0.2856999933719635},{"id":"https://openalex.org/C70710897","wikidata":"https://www.wikidata.org/wiki/Q680081","display_name":"Separable space","level":2,"score":0.2750999927520752},{"id":"https://openalex.org/C62799726","wikidata":"https://www.wikidata.org/wiki/Q190056","display_name":"Hilbert space","level":2,"score":0.27320000529289246},{"id":"https://openalex.org/C24123453","wikidata":"https://www.wikidata.org/wiki/Q900121","display_name":"Molecular vibration","level":3,"score":0.26669999957084656},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2660999894142151},{"id":"https://openalex.org/C2777727622","wikidata":"https://www.wikidata.org/wiki/Q5251772","display_name":"Degeneracy (biology)","level":2,"score":0.265500009059906},{"id":"https://openalex.org/C174084160","wikidata":"https://www.wikidata.org/wiki/Q908049","display_name":"Bound state","level":2,"score":0.26080000400543213}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2609.18654","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.18654","pdf_url":"https://arxiv.org/pdf/2609.18654","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.2609.18654","doi":"https://doi.org/10.48550/arxiv.2609.18654","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2609.18654","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2609.18654","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.18654","pdf_url":"https://arxiv.org/pdf/2609.18654","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":[{"id":"https://openalex.org/G3416797390","display_name":"Mechanism of the singlet fission: probing the intermediates and the dissociation toward independent triplets","funder_award_id":"ANR-23-CE29-0007","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"},{"id":"https://openalex.org/G7080048889","display_name":null,"funder_award_id":"ANR-23","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"}],"funders":[{"id":"https://openalex.org/F4320316137","display_name":"Universit\u00e9 de Lille","ror":"https://ror.org/02kzqn938"},{"id":"https://openalex.org/F4320320883","display_name":"Agence Nationale de la Recherche","ror":"https://ror.org/00rbzpz17"},{"id":"https://openalex.org/F4320322892","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73"},{"id":"https://openalex.org/F4320338463","display_name":"CHIST-ERA","ror":"https://ror.org/00rbzpz17"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7213517256.pdf","grobid_xml":"https://content.openalex.org/works/W7213517256.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W4399667993","https://openalex.org/W2082926363","https://openalex.org/W4390944173","https://openalex.org/W2969093817","https://openalex.org/W15012344","https://openalex.org/W99444395","https://openalex.org/W2001771353","https://openalex.org/W2080490659","https://openalex.org/W1980306858","https://openalex.org/W3175126500"],"abstract_inverted_index":{"In":[0,73],"this":[1,63,74],"work":[2],"we":[3,76,123,143,187],"introduce":[4,84],"the":[5,15,39,55,61,107,111,127,181,204,222,231,234,245],"use":[6,66,203],"of":[7,17,60,106,113,121,183,238,247],"Quartic":[8],"Force":[9],"fields":[10],"(QFF)":[11],"potential":[12],"expansions":[13],"in":[14,25,67,149,197,241],"context":[16],"variational":[18,70,164,236],"calculations.":[19,72],"Such":[20],"potentials":[21,47],"are":[22,45,170,215],"commonly":[23],"employed":[24],"molecular":[26,242],"Vibrational":[27],"Second-Order":[28],"Perturbation":[29],"Theory":[30],"(VPT2)":[31],"studies,":[32],"for":[33,48,115,211,233],"which":[34,162],"equations":[35],"explicitly":[36],"dependent":[37],"on":[38],"QFF":[40,44,99],"parameters":[41],"exist.":[42],"However,":[43],"unbound":[46,93],"more":[49],"or":[50,253],"less":[51],"large":[52],"displacements":[53],"from":[54],"reference":[56],"point":[57],"and,":[58],"most":[59],"time,":[62],"prevents":[64],"their":[65,92,140],"conjunction":[68],"with":[69,151],"wavepacket-based":[71],"work,":[75],"propose":[77],"a":[78,85,119],"general":[79],"correction":[80],"to":[81,90,152,193,218],"QFFs":[82],"and":[83,160,172],"fully":[86],"automated":[87,235],"numerical":[88,141],"approach":[89,229],"avoid":[91],"character.":[94],"Our":[95,228],"corrected":[96],"potentials,":[97,249],"bound":[98],"(bQFF),":[100],"do":[101],"not":[102],"exhibit":[103],"appreciable":[104],"modification":[105],"local":[108],"topography":[109],"around":[110],"region":[112],"interest":[114],"infrared":[116],"spectroscopy.":[117],"As":[118],"consequence":[120],"this,":[122],"can":[124],"affirm":[125],"that":[126,189],"vibrational":[128],"eigenstructure":[129],"(eigenvalues,":[130],"eigenstates)":[131],"remains":[132],"essentially":[133],"unaltered":[134],"by":[135],"our":[136,146,168,184,195],"correction.":[137],"To":[138],"illustrate":[139],"stability,":[142],"have":[144],"interfaced":[145],"bQFF":[147,185,196],"routines":[148],"combination":[150],"two":[153],"well-established":[154],"quantum":[155],"simulation":[156],"software":[157],"packages":[158],"MCTDH":[159,177],"\\textsc{ElVibRot}":[161],"feature":[163],"approaches.":[165],"More":[166],"specifically,":[167],"bQFFs":[169],"separable":[171],"hence":[173],"directly":[174],"expressible":[175],"as":[176],"operators.":[178],"Furthermore,":[179],"concerning":[180],"size":[182],"expansion,":[186],"show":[188],"it":[190],"is":[191,225],"possible":[192],"tensor-decompose":[194],"Canonical":[198,207],"Polyadic":[199,208],"form":[200],"(CP-bQFF).":[201],"We":[202],"Monte":[205],"Carlo":[206],"decomposition":[209],"algorithm":[210],"this.":[212],"CP-bQFF":[213],"results":[214],"virtually":[216],"identical":[217],"uncompressed":[219],"bQFF,":[220],"but":[221],"computational":[223],"efficiency":[224],"largely":[226],"improved.":[227],"paves":[230],"way":[232],"study":[237],"anharmonic":[239],"eigenstates":[240],"systems":[243],"within":[244],"reach":[246],"QFF-based":[248],"using":[250],"either":[251],"time-dependent":[252],"time-independent":[254],"schemes.":[255]},"counts_by_year":[],"updated_date":"2026-11-06T12:05:46.655746","created_date":"2026-09-18T00:00:00"}