{"id":"https://openalex.org/W4387572830","doi":"https://doi.org/10.3390/computation11100203","title":"A Versatile Unitary Transformation Framework for an Optimal Bath Construction in Density-Matrix Based Quantum Embedding Approaches","display_name":"A Versatile Unitary Transformation Framework for an Optimal Bath Construction in Density-Matrix Based Quantum Embedding Approaches","publication_year":2023,"publication_date":"2023-10-11","ids":{"openalex":"https://openalex.org/W4387572830","doi":"https://doi.org/10.3390/computation11100203"},"language":"en","primary_location":{"id":"doi:10.3390/computation11100203","is_oa":true,"landing_page_url":"http://dx.doi.org/10.3390/computation11100203","pdf_url":"https://www.mdpi.com/2079-3197/11/10/203/pdf?version=1697102668","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.mdpi.com/2079-3197/11/10/203/pdf?version=1697102668","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5046765260","display_name":"Quentin Mar\u00e9cat","orcid":"https://orcid.org/0000-0002-8907-7666"},"institutions":[{"id":"https://openalex.org/I11935315","display_name":"\u00c9cole Nationale Sup\u00e9rieure de Chimie de Montpellier","ror":"https://ror.org/03sgyqj04","country_code":"FR","type":"education","lineage":["https://openalex.org/I11935315"]},{"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/I19894307","display_name":"Universit\u00e9 de Montpellier","ror":"https://ror.org/051escj72","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Quentin Mar\u00e9cat","raw_affiliation_strings":["ICGM, Universit\u00e9 de Montpellier, CNRS, ENSCM, 34000 Montpellier, France"],"raw_orcid":"https://orcid.org/0000-0002-8907-7666","affiliations":[{"raw_affiliation_string":"ICGM, Universit\u00e9 de Montpellier, CNRS, ENSCM, 34000 Montpellier, France","institution_ids":["https://openalex.org/I19894307","https://openalex.org/I11935315","https://openalex.org/I1294671590"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5105982661","display_name":"Matthieu Sauban\u00e8re","orcid":"https://orcid.org/0000-0002-9900-6175"},"institutions":[{"id":"https://openalex.org/I11935315","display_name":"\u00c9cole Nationale Sup\u00e9rieure de Chimie de Montpellier","ror":"https://ror.org/03sgyqj04","country_code":"FR","type":"education","lineage":["https://openalex.org/I11935315"]},{"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/I19894307","display_name":"Universit\u00e9 de Montpellier","ror":"https://ror.org/051escj72","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Matthieu Sauban\u00e8re","raw_affiliation_strings":["ICGM, Universit\u00e9 de Montpellier, CNRS, ENSCM, 34000 Montpellier, France"],"raw_orcid":"https://orcid.org/0000-0002-9900-6175","affiliations":[{"raw_affiliation_string":"ICGM, Universit\u00e9 de Montpellier, CNRS, ENSCM, 34000 Montpellier, France","institution_ids":["https://openalex.org/I19894307","https://openalex.org/I11935315","https://openalex.org/I1294671590"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5046765260"],"corresponding_institution_ids":["https://openalex.org/I11935315","https://openalex.org/I1294671590","https://openalex.org/I19894307"],"apc_list":{"value":1400,"currency":"CHF","value_usd":1515},"apc_paid":{"value":1400,"currency":"CHF","value_usd":1515},"fwci":0.3706,"has_fulltext":true,"cited_by_count":2,"citation_normalized_percentile":{"value":0.57853621,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":95},"biblio":{"volume":"11","issue":"10","first_page":"203","last_page":"203"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10037","display_name":"Physics of Superconductivity and Magnetism","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"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/T10037","display_name":"Physics of Superconductivity and Magnetism","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"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/T11682","display_name":"Advanced Condensed Matter Physics","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/3104","display_name":"Condensed Matter Physics"},"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/T10607","display_name":"Magnetic and transport properties of perovskites and related materials","score":0.9994999766349792,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/embedding","display_name":"Embedding","score":0.7318434715270996},{"id":"https://openalex.org/keywords/unitary-transformation","display_name":"Unitary transformation","score":0.6363588571548462},{"id":"https://openalex.org/keywords/singular-value-decomposition","display_name":"Singular value decomposition","score":0.5765107870101929},{"id":"https://openalex.org/keywords/generalization","display_name":"Generalization","score":0.5284207463264465},{"id":"https://openalex.org/keywords/transformation","display_name":"Transformation (genetics)","score":0.5090565085411072},{"id":"https://openalex.org/keywords/matrix","display_name":"Matrix (chemical analysis)","score":0.5032629370689392},{"id":"https://openalex.org/keywords/atomic-orbital","display_name":"Atomic orbital","score":0.49964284896850586},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.4801870584487915},{"id":"https://openalex.org/keywords/unitary-state","display_name":"Unitary state","score":0.47324544191360474},{"id":"https://openalex.org/keywords/dimension","display_name":"Dimension (graph theory)","score":0.45834845304489136},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.38963180780410767},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.38902097940444946},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.3600395619869232},{"id":"https://openalex.org/keywords/applied-mathematics","display_name":"Applied mathematics","score":0.33835333585739136},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.31946465373039246},{"id":"https://openalex.org/keywords/pure-mathematics","display_name":"Pure mathematics","score":0.2648807764053345},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.26151010394096375},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.22754493355751038},{"id":"https://openalex.org/keywords/mathematical-analysis","display_name":"Mathematical analysis","score":0.14918580651283264},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.14663711190223694},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.11990007758140564}],"concepts":[{"id":"https://openalex.org/C41608201","wikidata":"https://www.wikidata.org/wiki/Q980509","display_name":"Embedding","level":2,"score":0.7318434715270996},{"id":"https://openalex.org/C179371143","wikidata":"https://www.wikidata.org/wiki/Q2495534","display_name":"Unitary transformation","level":3,"score":0.6363588571548462},{"id":"https://openalex.org/C22789450","wikidata":"https://www.wikidata.org/wiki/Q420904","display_name":"Singular value decomposition","level":2,"score":0.5765107870101929},{"id":"https://openalex.org/C177148314","wikidata":"https://www.wikidata.org/wiki/Q170084","display_name":"Generalization","level":2,"score":0.5284207463264465},{"id":"https://openalex.org/C204241405","wikidata":"https://www.wikidata.org/wiki/Q461499","display_name":"Transformation (genetics)","level":3,"score":0.5090565085411072},{"id":"https://openalex.org/C106487976","wikidata":"https://www.wikidata.org/wiki/Q685816","display_name":"Matrix (chemical analysis)","level":2,"score":0.5032629370689392},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.49964284896850586},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.4801870584487915},{"id":"https://openalex.org/C67820243","wikidata":"https://www.wikidata.org/wiki/Q179164","display_name":"Unitary state","level":2,"score":0.47324544191360474},{"id":"https://openalex.org/C33676613","wikidata":"https://www.wikidata.org/wiki/Q13415176","display_name":"Dimension (graph theory)","level":2,"score":0.45834845304489136},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.38963180780410767},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.38902097940444946},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.3600395619869232},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.33835333585739136},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.31946465373039246},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.2648807764053345},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.26151010394096375},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.22754493355751038},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.14918580651283264},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.14663711190223694},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.11990007758140564},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.3390/computation11100203","is_oa":true,"landing_page_url":"http://dx.doi.org/10.3390/computation11100203","pdf_url":"https://www.mdpi.com/2079-3197/11/10/203/pdf?version=1697102668","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},{"id":"pmh:oai:HAL:hal-04276481v1","is_oa":true,"landing_page_url":"https://hal.science/hal-04276481","pdf_url":"https://hal.science/hal-04276481/document","source":{"id":"https://openalex.org/S4406922466","display_name":"SPIRE - Sciences Po Institutional REpository","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computation, 2023, 11 (10), pp.203. ⟨10.3390/computation11100203⟩","raw_type":"Journal articles"},{"id":"pmh:oai:doaj.org/article:8bec27f5a1d94b9c9ad8ca59c792d558","is_oa":true,"landing_page_url":"https://doaj.org/article/8bec27f5a1d94b9c9ad8ca59c792d558","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Computation, Vol 11, Iss 10, p 203 (2023)","raw_type":"article"},{"id":"pmh:oai:mdpi.com:/2079-3197/11/10/203/","is_oa":true,"landing_page_url":"https://doi.org/10.3390/computation11100203","pdf_url":null,"source":{"id":"https://openalex.org/S4306400947","display_name":"MDPI (MDPI AG)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210097602","host_organization_name":"Multidisciplinary Digital Publishing Institute (Switzerland)","host_organization_lineage":["https://openalex.org/I4210097602"],"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":"Computation","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.3390/computation11100203","is_oa":true,"landing_page_url":"http://dx.doi.org/10.3390/computation11100203","pdf_url":"https://www.mdpi.com/2079-3197/11/10/203/pdf?version=1697102668","source":{"id":"https://openalex.org/S2738402919","display_name":"Computation","issn_l":"2079-3197","issn":["2079-3197"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Computation","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/11","score":0.7599999904632568,"display_name":"Sustainable cities and communities"}],"awards":[{"id":"https://openalex.org/G2911569197","display_name":null,"funder_award_id":"ANR-19-CE29-0002","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"},{"id":"https://openalex.org/G8272858567","display_name":null,"funder_award_id":"ANR-19CE29-0002 DESCARTES","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"},{"id":"https://openalex.org/G8318455765","display_name":null,"funder_award_id":"ANR-19","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"}],"funders":[{"id":"https://openalex.org/F4320320883","display_name":"Agence Nationale de la Recherche","ror":"https://ror.org/00rbzpz17"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4387572830.pdf"},"referenced_works_count":40,"referenced_works":["https://openalex.org/W1964363036","https://openalex.org/W1968548964","https://openalex.org/W1971472669","https://openalex.org/W1983596827","https://openalex.org/W1988150410","https://openalex.org/W2006569455","https://openalex.org/W2009742424","https://openalex.org/W2022907304","https://openalex.org/W2029256954","https://openalex.org/W2039001221","https://openalex.org/W2047240241","https://openalex.org/W2050273727","https://openalex.org/W2051493689","https://openalex.org/W2064655967","https://openalex.org/W2084053963","https://openalex.org/W2089125985","https://openalex.org/W2146061884","https://openalex.org/W2321862980","https://openalex.org/W2469069382","https://openalex.org/W2550137304","https://openalex.org/W2573488379","https://openalex.org/W2766850152","https://openalex.org/W2883323302","https://openalex.org/W2910212630","https://openalex.org/W2912248965","https://openalex.org/W2989650191","https://openalex.org/W3003257820","https://openalex.org/W3095473174","https://openalex.org/W3135522448","https://openalex.org/W3139100448","https://openalex.org/W3141072895","https://openalex.org/W3172887625","https://openalex.org/W4221137489","https://openalex.org/W4310863238","https://openalex.org/W4379508528","https://openalex.org/W4380714645","https://openalex.org/W4384664850","https://openalex.org/W4387579480","https://openalex.org/W4389299334","https://openalex.org/W6663398584"],"related_works":["https://openalex.org/W1986731917","https://openalex.org/W208353837","https://openalex.org/W1986198732","https://openalex.org/W2375060996","https://openalex.org/W2074893110","https://openalex.org/W4221156334","https://openalex.org/W4387838950","https://openalex.org/W2200679623","https://openalex.org/W934893756","https://openalex.org/W1982866262"],"abstract_inverted_index":{"The":[0,109,122],"performance":[1],"of":[2,11,27,31,34,38,46,62,86,100,124,134],"embedding":[3,42],"methods":[4],"is":[5,127],"directly":[6],"tied":[7],"to":[8],"the":[9,12,25,28,32,35,44,47,59,63,77,80,84,89,101,116,125,132,135],"quality":[10],"bath":[13,48],"orbital":[14],"construction.":[15],"In":[16],"this":[17],"paper,":[18],"we":[19],"develop":[20],"a":[21,53,98],"versatile":[22],"framework,":[23],"enabling":[24],"investigation":[26],"optimal":[29],"construction":[30],"orbitals":[33,45],"bath.":[36],"As":[37],"today,":[39],"in":[40,71,131,139],"state-of-the-art":[41],"methods,":[43],"are":[49,112],"constructed":[50],"by":[51,104],"performing":[52],"Singular":[54],"Value":[55],"Decomposition":[56],"(SVD)":[57],"on":[58],"impurity-environment":[60],"part":[61],"one-body":[64],"reduced":[65],"density":[66],"matrix,":[67],"as":[68],"originally":[69],"presented":[70],"Density":[72],"Matrix":[73],"Embedding":[74],"Theory.":[75],"Recently,":[76],"equivalence":[78],"between":[79],"SVD":[81],"protocol":[82],"and":[83,129],"use":[85],"unitary":[87],"transformation,":[88,92],"so-called":[90],"Block-Householder":[91,102],"has":[93],"been":[94],"established.":[95],"We":[96],"present":[97],"generalization":[99],"transformation":[103],"introducing":[105],"additional":[106,110],"flexible":[107],"parameters.":[108],"parameters":[111],"optimized":[113],"such":[114],"that":[115],"bath-orbitals":[117],"fulfill":[118],"physically":[119],"motivated":[120],"constraints.":[121],"efficiency":[123],"approach":[126],"discussed":[128],"exemplified":[130],"context":[133],"half-filled":[136],"Hubbard":[137],"model":[138],"one-dimension.":[140]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1}],"updated_date":"2025-12-30T23:08:21.542490","created_date":"2023-10-13T00:00:00"}