{"id":"https://openalex.org/W2970872191","doi":"https://doi.org/10.1063/1.5093346","title":"Rank-one basis made from matrix-product states for a low-rank approximation of molecular aggregates","display_name":"Rank-one basis made from matrix-product states for a low-rank approximation of molecular aggregates","publication_year":2019,"publication_date":"2019-08-28","ids":{"openalex":"https://openalex.org/W2970872191","doi":"https://doi.org/10.1063/1.5093346","mag":"2970872191","pmid":"https://pubmed.ncbi.nlm.nih.gov/31470717"},"language":"en","primary_location":{"id":"doi:10.1063/1.5093346","doi":"https://doi.org/10.1063/1.5093346","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.5093346","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5019563046","display_name":"Soichiro Nishio","orcid":"https://orcid.org/0000-0003-0964-1907","observed_orcids":["https://orcid.org/0000-0003-0964-1907"]},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Soichiro Nishio","raw_affiliation_strings":["Department of Chemistry, Graduate School of Science, Kyoto University , Kitashirakawa Oiwake-cho, Sakyo-ku Kyoto 606-8502, Japan"],"raw_orcid":"https://orcid.org/0000-0003-0964-1907","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Graduate School of Science, Kyoto University , Kitashirakawa Oiwake-cho, Sakyo-ku Kyoto 606-8502, Japan","institution_ids":["https://openalex.org/I22299242"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5071920333","display_name":"Yuki Kurashige","orcid":"https://orcid.org/0000-0003-4652-8153","observed_orcids":["https://orcid.org/0000-0003-4652-8153"]},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Yuki Kurashige","raw_affiliation_strings":["Department of Chemistry, Graduate School of Science, Kyoto University , Kitashirakawa Oiwake-cho, Sakyo-ku Kyoto 606-8502, Japan"],"raw_orcid":"https://orcid.org/0000-0003-4652-8153","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Graduate School of Science, Kyoto University , Kitashirakawa Oiwake-cho, Sakyo-ku Kyoto 606-8502, Japan","institution_ids":["https://openalex.org/I22299242"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I22299242"],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":1.4775,"has_fulltext":false,"cited_by_count":25,"citation_normalized_percentile":{"value":0.80675086,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"151","issue":"8","first_page":"084110","last_page":"084110"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.7378000020980835,"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":0.7378000020980835,"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/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.1462000012397766,"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/T11804","display_name":"Quantum many-body systems","score":0.040800001472234726,"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/molecular-aggregates","display_name":"molecular aggregates","score":0.7360000014305115},{"id":"https://openalex.org/keywords/low-rank-approximation","display_name":"low-rank approximation","score":0.9049999713897705},{"id":"https://openalex.org/keywords/matrix-product-states","display_name":"matrix product states","score":0.8259999752044678},{"id":"https://openalex.org/keywords/entanglement","display_name":"entanglement","score":0.7200000286102295},{"id":"https://openalex.org/keywords/diabatic-coupling","display_name":"diabatic coupling","score":0.8840000033378601},{"id":"https://openalex.org/keywords/bacteriochlorophyll","display_name":"bacteriochlorophyll","score":0.7620000243186951},{"id":"https://openalex.org/keywords/anthracene-dimer","display_name":"anthracene dimer","score":0.9850000143051147},{"id":"https://openalex.org/keywords/excited-states","display_name":"excited states","score":0.7059999704360962},{"id":"https://openalex.org/keywords/effective-hamiltonian","display_name":"effective Hamiltonian","score":0.8040000200271606}],"concepts":[{"id":"https://openalex.org/C115852967","wikidata":"https://www.wikidata.org/wiki/Q1207934","display_name":"Diabatic","level":3,"score":0.6994246244430542},{"id":"https://openalex.org/C130787639","wikidata":"https://www.wikidata.org/wiki/Q5645293","display_name":"Hamiltonian (control theory)","level":2,"score":0.6822733879089355},{"id":"https://openalex.org/C121040770","wikidata":"https://www.wikidata.org/wiki/Q215675","display_name":"Quantum entanglement","level":3,"score":0.6224243640899658},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.5873251557350159},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5843700766563416},{"id":"https://openalex.org/C135715101","wikidata":"https://www.wikidata.org/wiki/Q3299275","display_name":"Hamiltonian matrix","level":4,"score":0.5324218273162842},{"id":"https://openalex.org/C75079739","wikidata":"https://www.wikidata.org/wiki/Q1571801","display_name":"Intramolecular force","level":2,"score":0.5184923410415649},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.5166102051734924},{"id":"https://openalex.org/C181500209","wikidata":"https://www.wikidata.org/wiki/Q215328","display_name":"Excited state","level":2,"score":0.47504329681396484},{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.4588210880756378},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.4238441288471222},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3881019949913025},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3310479521751404},{"id":"https://openalex.org/C158693339","wikidata":"https://www.wikidata.org/wiki/Q190524","display_name":"Eigenvalues and eigenvectors","level":2,"score":0.2199806272983551},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.19960784912109375},{"id":"https://openalex.org/C54848796","wikidata":"https://www.wikidata.org/wiki/Q339011","display_name":"Symmetric matrix","level":3,"score":0.17834880948066711},{"id":"https://openalex.org/C109663097","wikidata":"https://www.wikidata.org/wiki/Q182453","display_name":"Adiabatic process","level":2,"score":0.17635884881019592},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.11585459113121033},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.0963524580001831},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1063/1.5093346","doi":"https://doi.org/10.1063/1.5093346","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.5093346","pdf_url":null,"source":{"id":"https://openalex.org/S77047749","display_name":"The Journal of Chemical Physics","issn_l":"0021-9606","issn":["0021-9606","1089-7690","1520-9032"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},{"id":"pmid:31470717","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31470717","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of chemical physics","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G3714030296","display_name":"Development of an electron correlation theory for excited states of molecular aggregates","funder_award_id":"19H02675","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"}],"funders":[{"id":"https://openalex.org/F4320334764","display_name":"Japan Society for the Promotion of Science","ror":"https://ror.org/00hhkn466"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":66,"referenced_works":["https://openalex.org/W1451293004","https://openalex.org/W1960755482","https://openalex.org/W1969440555","https://openalex.org/W1969598851","https://openalex.org/W1971205171","https://openalex.org/W1971392379","https://openalex.org/W1972507693","https://openalex.org/W1973991444","https://openalex.org/W1976935265","https://openalex.org/W1982926875","https://openalex.org/W1983879445","https://openalex.org/W1984531176","https://openalex.org/W1986037653","https://openalex.org/W1988091937","https://openalex.org/W1995348649","https://openalex.org/W2002598080","https://openalex.org/W2016800344","https://openalex.org/W2019433356","https://openalex.org/W2024891511","https://openalex.org/W2025734445","https://openalex.org/W2025822865","https://openalex.org/W2027331429","https://openalex.org/W2037099400","https://openalex.org/W2037210960","https://openalex.org/W2037405141","https://openalex.org/W2037768897","https://openalex.org/W2038729541","https://openalex.org/W2051891162","https://openalex.org/W2052730670","https://openalex.org/W2060951954","https://openalex.org/W2062147638","https://openalex.org/W2063025616","https://openalex.org/W2068059410","https://openalex.org/W2068592443","https://openalex.org/W2070809488","https://openalex.org/W2072015791","https://openalex.org/W2081934208","https://openalex.org/W2083884551","https://openalex.org/W2084423854","https://openalex.org/W2088527461","https://openalex.org/W2092958859","https://openalex.org/W2093017373","https://openalex.org/W2102941268","https://openalex.org/W2105564187","https://openalex.org/W2123188073","https://openalex.org/W2124053504","https://openalex.org/W2134610477","https://openalex.org/W2155011411","https://openalex.org/W2170037368","https://openalex.org/W2249556852","https://openalex.org/W2279035142","https://openalex.org/W2301680452","https://openalex.org/W2312369104","https://openalex.org/W2317595872","https://openalex.org/W2320842593","https://openalex.org/W2323490115","https://openalex.org/W2330003954","https://openalex.org/W2397151285","https://openalex.org/W2412751807","https://openalex.org/W2425733418","https://openalex.org/W2479260091","https://openalex.org/W2508845168","https://openalex.org/W2518781058","https://openalex.org/W2795844631","https://openalex.org/W2796167661","https://openalex.org/W2953249921"],"related_works":["https://openalex.org/W4205306707","https://openalex.org/W3212673647","https://openalex.org/W3200377180","https://openalex.org/W2619090350","https://openalex.org/W3215324861","https://openalex.org/W2520172104","https://openalex.org/W4385330343","https://openalex.org/W2886490333","https://openalex.org/W2747965089","https://openalex.org/W2134809248"],"abstract_inverted_index":{"An":[0],"efficient":[1],"low-rank":[2],"approximation":[3],"to":[4,156],"complete":[5],"active":[6],"space":[7],"(CAS)":[8],"wavefunctions":[9],"for":[10],"molecular":[11,38,100],"aggregates":[12,16,39],"is":[13,61,103,162],"presented.":[14],"Molecular":[15],"usually":[17],"involve":[18],"two":[19],"different":[20],"characteristic":[21],"entanglement":[22,26,81],"structures:":[23],"strong":[24,79],"intramolecular":[25,80],"and":[27,88,140,169],"weak":[28],"intermolecular":[29],"entanglement.":[30],"In":[31],"the":[32,70,86,91,96,106,132,142,146,152,166,170],"method,":[33],"low-lying":[34,110,143],"electronic":[35],"states":[36,50,112,135],"of":[37,47,55,59,93,95,99,109,113,116,145,151],"are":[40,52,82,122,154,177],"efficiently":[41],"expanded":[42],"by":[43,78,85,125,179],"a":[44,64,114],"small":[45],"number":[46],"rank-one":[48,128,133,183],"basis":[49,129,134,184],"that":[51,105,165],"direct":[53],"products":[54],"monomolecular":[56],"wavefunctions,":[57],"each":[58],"which":[60],"written":[62],"as":[63,69],"highly":[65],"entangled":[66],"state":[67,73],"such":[68],"matrix":[71],"product":[72],"(MPS).":[74],"The":[75],"complexities":[76],"raised":[77],"therefore":[83],"encapsulated":[84],"MPS":[87],"eliminated":[89],"from":[90],"degree":[92],"freedom":[94],"effective":[97],"Hamiltonian":[98,153],"aggregates.":[101],"It":[102,161],"demonstrated":[104,164],"excitation":[107],"energies":[108],"excited":[111],"pair":[115],"bacteriochlorophyll":[117],"units":[118],"with":[119,181],"CAS(52e,":[120],"50o)":[121],"accurately":[123],"reproduced":[124],"only":[126],"five":[127],"states.":[130,185],"Because":[131],"naturally":[136],"have":[137],"diabatic":[138,159,171],"character":[139],"reproduce":[141],"spectrum":[144],"CAS":[147],"space,":[148],"off-diagonal":[149],"elements":[150],"expected":[155],"give":[157],"accurate":[158],"couplings.":[160],"also":[163],"energy":[167],"splitting":[168],"couplings":[172],"in":[173],"anthracene":[174],"dimer":[175],"systems":[176],"improved":[178],"augmenting":[180],"additional":[182]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":7},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":3}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2019-09-05T00:00:00"}