{"id":"https://openalex.org/W4386384635","doi":"https://doi.org/10.48550/arxiv.2308.16625","title":"A Multi-Scale Approach to Simulate the Nonlinear Optical Response of Molecular Nanomaterials","display_name":"A Multi-Scale Approach to Simulate the Nonlinear Optical Response of Molecular Nanomaterials","publication_year":2023,"publication_date":"2023-08-31","ids":{"openalex":"https://openalex.org/W4386384635","doi":"https://doi.org/10.48550/arxiv.2308.16625"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2308.16625","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2308.16625","pdf_url":"https://arxiv.org/pdf/2308.16625","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","indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2308.16625","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5076014746","display_name":"Benedikt Zerulla","orcid":"https://orcid.org/0000-0002-8173-3761","observed_orcids":["https://orcid.org/0000-0002-8173-3761"]},"institutions":[{"id":"https://openalex.org/I102335020","display_name":"Karlsruhe Institute of Technology","ror":"https://ror.org/04t3en479","country_code":"DE","type":"education","lineage":["https://openalex.org/I102335020","https://openalex.org/I1305996414"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Zerulla, Benedikt","raw_affiliation_strings":["Institute of Nanotechnology , Karlsruhe Institute of Technology (KIT) , 76344 Eggenstein-Leopoldshafen , Germany and","Institute of Theoretical Solid State Physics , Karlsruhe Institute of Technology (KIT) , 76131 Karlsruhe , Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Nanotechnology , Karlsruhe Institute of Technology (KIT) , 76344 Eggenstein-Leopoldshafen , Germany and","institution_ids":["https://openalex.org/I102335020"]},{"raw_affiliation_string":"Institute of Theoretical Solid State Physics , Karlsruhe Institute of Technology (KIT) , 76131 Karlsruhe , Germany","institution_ids":["https://openalex.org/I102335020"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016185856","display_name":"Dominik Beutel","orcid":"https://orcid.org/0000-0003-3543-942X","observed_orcids":["https://orcid.org/0000-0003-3543-942X"]},"institutions":[{"id":"https://openalex.org/I102335020","display_name":"Karlsruhe Institute of Technology","ror":"https://ror.org/04t3en479","country_code":"DE","type":"education","lineage":["https://openalex.org/I102335020","https://openalex.org/I1305996414"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Beutel, Dominik","raw_affiliation_strings":["Institute of Nanotechnology , Karlsruhe Institute of Technology (KIT) , 76344 Eggenstein-Leopoldshafen , Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Nanotechnology , Karlsruhe Institute of Technology (KIT) , 76344 Eggenstein-Leopoldshafen , Germany","institution_ids":["https://openalex.org/I102335020"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011435628","display_name":"Christof Holzer","orcid":"https://orcid.org/0000-0001-8234-260X","observed_orcids":["https://orcid.org/0000-0001-8234-260X"]},"institutions":[{"id":"https://openalex.org/I102335020","display_name":"Karlsruhe Institute of Technology","ror":"https://ror.org/04t3en479","country_code":"DE","type":"education","lineage":["https://openalex.org/I102335020","https://openalex.org/I1305996414"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Holzer, Christof","raw_affiliation_strings":["Institute of Theoretical Solid State Physics , Karlsruhe Institute of Technology (KIT) , 76131 Karlsruhe , Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Theoretical Solid State Physics , Karlsruhe Institute of Technology (KIT) , 76131 Karlsruhe , Germany","institution_ids":["https://openalex.org/I102335020"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025366707","display_name":"Ivan Fernandez\u2010Corbaton","orcid":"https://orcid.org/0000-0003-2834-5572","observed_orcids":["https://orcid.org/0000-0003-2834-5572"]},"institutions":[{"id":"https://openalex.org/I102335020","display_name":"Karlsruhe Institute of Technology","ror":"https://ror.org/04t3en479","country_code":"DE","type":"education","lineage":["https://openalex.org/I102335020","https://openalex.org/I1305996414"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Fernandez-Corbaton, Ivan","raw_affiliation_strings":["Institute of Nanotechnology , Karlsruhe Institute of Technology (KIT) , 76344 Eggenstein-Leopoldshafen , Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Nanotechnology , Karlsruhe Institute of Technology (KIT) , 76344 Eggenstein-Leopoldshafen , Germany","institution_ids":["https://openalex.org/I102335020"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054748851","display_name":"Carsten Rockstuhl","orcid":"https://orcid.org/0000-0002-5868-0526","observed_orcids":["https://orcid.org/0000-0002-5868-0526"]},"institutions":[{"id":"https://openalex.org/I102335020","display_name":"Karlsruhe Institute of Technology","ror":"https://ror.org/04t3en479","country_code":"DE","type":"education","lineage":["https://openalex.org/I102335020","https://openalex.org/I1305996414"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Rockstuhl, Carsten","raw_affiliation_strings":["Institute of Nanotechnology , Karlsruhe Institute of Technology (KIT) , 76344 Eggenstein-Leopoldshafen , Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Nanotechnology , Karlsruhe Institute of Technology (KIT) , 76344 Eggenstein-Leopoldshafen , Germany","institution_ids":["https://openalex.org/I102335020"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5075906377","display_name":"Marjan Krsti\u0107","orcid":"https://orcid.org/0000-0002-9484-3396","observed_orcids":["https://orcid.org/0000-0002-9484-3396"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Krsti\u0107, Marjan","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"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/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11025","display_name":"Nonlinear Optical Materials Research","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11050","display_name":"Photorefractive and Nonlinear Optics","score":0.00039999998989515007,"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/T11788","display_name":"Nonlinear Optical Materials Studies","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/nonlinear-optical-properties","display_name":"nonlinear optical properties","score":0.953000009059906},{"id":"https://openalex.org/keywords/multiscale-modeling","display_name":"multiscale modeling","score":0.746999979019165},{"id":"https://openalex.org/keywords/time-dependent-density-functional-theory","display_name":"time-dependent density functional theory","score":0.800000011920929},{"id":"https://openalex.org/keywords/second-harmonic-generation","display_name":"second harmonic generation","score":0.8569999933242798},{"id":"https://openalex.org/keywords/optical-cavity-design","display_name":"optical cavity design","score":0.8209999799728394},{"id":"https://openalex.org/keywords/molecular-crystals","display_name":"molecular crystals","score":0.3580000102519989}],"concepts":[{"id":"https://openalex.org/C2780694488","wikidata":"https://www.wikidata.org/wiki/Q2477036","display_name":"Hyperpolarizability","level":4,"score":0.8728533983230591},{"id":"https://openalex.org/C158622935","wikidata":"https://www.wikidata.org/wiki/Q660848","display_name":"Nonlinear system","level":2,"score":0.5914815068244934},{"id":"https://openalex.org/C20788544","wikidata":"https://www.wikidata.org/wiki/Q467054","display_name":"Photonics","level":2,"score":0.5718936324119568},{"id":"https://openalex.org/C78854221","wikidata":"https://www.wikidata.org/wiki/Q756033","display_name":"Nonlinear optics","level":3,"score":0.5548252463340759},{"id":"https://openalex.org/C75302062","wikidata":"https://www.wikidata.org/wiki/Q900150","display_name":"Photonic crystal","level":2,"score":0.5040344595909119},{"id":"https://openalex.org/C191486275","wikidata":"https://www.wikidata.org/wiki/Q210028","display_name":"Scattering","level":2,"score":0.4824862778186798},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.4264524579048157},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.4156060516834259},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.32749900221824646},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.31509989500045776},{"id":"https://openalex.org/C2991936344","wikidata":"https://www.wikidata.org/wiki/Q756033","display_name":"Nonlinear optical","level":3,"score":0.21574997901916504}],"mesh":[],"locations_count":3,"locations":[{"id":"pmh:oai:arXiv.org:2308.16625","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2308.16625","pdf_url":"https://arxiv.org/pdf/2308.16625","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":"pmh:oai:figshare.com:article/24077955","doi":null,"is_oa":true,"landing_page_url":"https://figshare.com/articles/preprint/A_Multi-Scale_Approach_to_Simulate_the_Nonlinear_Optical_Response_of_Molecular_Nanomaterials/24077955","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"},{"id":"doi:10.48550/arxiv.2308.16625","doi":"https://doi.org/10.48550/arxiv.2308.16625","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2308.16625","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":null,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2308.16625","doi":null,"is_oa":true,"landing_page_url":"http://arxiv.org/abs/2308.16625","pdf_url":"https://arxiv.org/pdf/2308.16625","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":[],"sustainable_development_goals_aurora":[{"id":"https://metadata.un.org/sdg/9","display_name":"Industry, innovation and infrastructure","score":0.44999998807907104}],"study_designs":[],"awards":[{"id":"https://openalex.org/G1110023947","display_name":null,"funder_award_id":"INST40/575\u20101","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G1291756756","display_name":null,"funder_award_id":"EXC-2082/ 1390761711","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G1366155583","display_name":null,"funder_award_id":"40/575-1","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G1578741624","display_name":null,"funder_award_id":"40/575\u20101 FUGG","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G1933397529","display_name":"EXC 2082: 3D Designer Materialien","funder_award_id":"390761711","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G328597760","display_name":null,"funder_award_id":"575-1 FUGG","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G402306430","display_name":null,"funder_award_id":"INST 40/575\u20101 FUGG","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G4592487084","display_name":null,"funder_award_id":"2082/1","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G6063481561","display_name":null,"funder_award_id":"2082/1390761711","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G7042531683","display_name":null,"funder_award_id":"EXC-2082/1","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"},{"id":"https://openalex.org/F4320320882","display_name":"Volkswagen Foundation","ror":"https://ror.org/03bsmfz84"},{"id":"https://openalex.org/F4320321114","display_name":"Bundesministerium f\u00fcr Bildung und Forschung","ror":"https://ror.org/04pz7b180"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4386384635.pdf","grobid_xml":"https://content.openalex.org/works/W4386384635.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W4213065403","https://openalex.org/W4287455490","https://openalex.org/W2106242436","https://openalex.org/W778500997","https://openalex.org/W2260092641","https://openalex.org/W3200773223","https://openalex.org/W1529765779","https://openalex.org/W2364114871","https://openalex.org/W3000511626","https://openalex.org/W4321518782"],"abstract_inverted_index":{"Nonlinear":[0],"optics":[1],"is":[2,40,63,135,147,167],"essential":[3],"for":[4,178],"many":[5],"recent":[6],"photonic":[7,93,184,189],"technologies.":[8],"Here,":[9],"we":[10],"introduce":[11,64],"a":[12,49,123,127,131],"novel":[13,61,118],"multi-scale":[14],"approach":[15,166],"to":[16,65,71,139],"simulate":[17],"the":[18,36,54,75,82,99,106,110,114,120,151,155,175,179],"nonlinear":[19,83,183],"optical":[20,55,84,107,145],"response":[21,85,108,153],"of":[22,105,109,116,122,130,154,163,182],"molecular":[23,133,156,185],"nanomaterials":[24],"combining":[25],"ab":[26],"initio":[27],"quantum-chemical":[28],"and":[29,46,89,102,137,170,172],"classical":[30,72],"Maxwell-scattering":[31],"computations.":[32],"In":[33],"this":[34,67,78],"approach,":[35,119],"first":[37],"hyperpolarizability":[38],"tensor":[39],"computed":[41,136],"with":[42],"time-dependent":[43],"density-functional":[44],"theory":[45],"translated":[47],"into":[48],"multi-scattering":[50],"formalism":[51],"that":[52],"considers":[53],"interaction":[56],"between":[57],"neighboring":[58],"molecules.":[59,111],"A":[60],"object":[62,79],"perform":[66],"transition":[68],"from":[69,86,91,126],"quantum-chemistry":[70],"scattering":[73],"theory:":[74],"Hyper-Transition(T)-matrix.":[76],"With":[77],"at":[80],"hand,":[81],"single":[87],"molecules":[88],"also":[90],"entire":[92],"devices":[94],"can":[95,173],"be":[96,174],"computed,":[97],"incorporating":[98],"full":[100],"tensorial":[101],"dispersive":[103],"nature":[104],"To":[112],"demonstrate":[113],"applicability":[115],"our":[117],"generation":[121],"second-harmonic":[124,152],"signal":[125],"thin":[128],"film":[129,157],"Urea":[132],"crystal":[134],"compared":[138],"more":[140,159],"traditional":[141],"simulations.":[142],"Furthermore,":[143],"an":[144],"cavity":[146],"designed,":[148],"which":[149],"enhances":[150],"by":[158],"than":[160],"two":[161],"orders":[162],"magnitude.":[164],"Our":[165],"highly":[168],"versatile":[169],"accurate":[171],"working":[176],"horse":[177],"future":[180],"exploration":[181],"materials":[186],"in":[187],"structured":[188],"environments.":[190]},"counts_by_year":[],"updated_date":"2026-10-13T10:08:12.033832","created_date":"2023-09-02T00:00:00"}
