{"id":"https://openalex.org/W39020525","doi":"https://doi.org/10.1021/acs.jpca.4c02697","title":"Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators.","display_name":"Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators.","publication_year":2024,"publication_date":"2024-08-01","ids":{"openalex":"https://openalex.org/W39020525","doi":"https://doi.org/10.1021/acs.jpca.4c02697","mag":"39020525","pmid":"https://pubmed.ncbi.nlm.nih.gov/39020525"},"language":"en","primary_location":{"id":"pmid:39020525","doi":"https://doi.org/10.1021/acs.jpca.4c02697","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39020525","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 physical chemistry. A","raw_type":"Journal Article"},"volume":null,"type":"article","indexed_in":["pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"D\u00e1niel Nagy","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I124055696","display_name":"University of Copenhagen","ror":"https://ror.org/035b05819","country_code":"DK","type":"education","lineage":["https://openalex.org/I124055696"]}],"countries":["DK"],"is_corresponding":true,"raw_author_name":"D\u00e1niel Nagy","raw_affiliation_strings":["Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen \u00d8, Denmark","\u5e38\u8449\u5b66\u5712\u77ed\u671f\u5927\u5b66"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen \u00d8, Denmark","institution_ids":["https://openalex.org/I124055696"]},{"raw_affiliation_string":"\u5e38\u8449\u5b66\u5712\u77ed\u671f\u5927\u5b66","institution_ids":[]}]},{"author_position":"middle","author":{"id":null,"display_name":"Peter Reinholdt","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I177969490","display_name":"University of Southern Denmark","ror":"https://ror.org/03yrrjy16","country_code":"DK","type":"education","lineage":["https://openalex.org/I177969490"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Peter Reinholdt","raw_affiliation_strings":["Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense, Denmark"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense, Denmark","institution_ids":["https://openalex.org/I177969490"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Phillip W K Jensen","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I124055696","display_name":"University of Copenhagen","ror":"https://ror.org/035b05819","country_code":"DK","type":"education","lineage":["https://openalex.org/I124055696"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Phillip W K Jensen","raw_affiliation_strings":["Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen \u00d8, Denmark"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen \u00d8, Denmark","institution_ids":["https://openalex.org/I124055696"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Erik Rosendahl Kjellgren","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I177969490","display_name":"University of Southern Denmark","ror":"https://ror.org/03yrrjy16","country_code":"DK","type":"education","lineage":["https://openalex.org/I177969490"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Erik Rosendahl Kjellgren","raw_affiliation_strings":["Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense, Denmark"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense, Denmark","institution_ids":["https://openalex.org/I177969490"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Karl Michael Ziems","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I96673099","display_name":"Technical University of Denmark","ror":"https://ror.org/04qtj9h94","country_code":"DK","type":"education","lineage":["https://openalex.org/I96673099"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Karl Michael Ziems","raw_affiliation_strings":["Department of Chemistry, Technical University of Denmark, Kemitorvet Building 207, DK-2800 Kongens Lyngby, Denmark"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Technical University of Denmark, Kemitorvet Building 207, DK-2800 Kongens Lyngby, Denmark","institution_ids":["https://openalex.org/I96673099"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Aaron Fitzpatrick","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Aaron Fitzpatrick","raw_affiliation_strings":["Algorithmiq Ltd, Kanavakatu 3C, FI-00160 Helsinki, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Algorithmiq Ltd, Kanavakatu 3C, FI-00160 Helsinki, Finland","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076395354","display_name":"Stefan Knecht","orcid":"https://orcid.org/0000-0001-9818-2372","observed_orcids":["https://orcid.org/0000-0001-9818-2372"]},"institutions":[{"id":"https://openalex.org/I35440088","display_name":"ETH Zurich","ror":"https://ror.org/05a28rw58","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I35440088"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Stefan Knecht","raw_affiliation_strings":["Algorithmiq Ltd, Kanavakatu 3C, FI-00160 Helsinki, Finland","Department of Chemistry and Applied Life Sciences, ETH Z\u00fcrich, Vladimir-Prelog-Weg 1-5/10, CH-8093 Z\u00fcrich, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Algorithmiq Ltd, Kanavakatu 3C, FI-00160 Helsinki, Finland","institution_ids":[]},{"raw_affiliation_string":"Department of Chemistry and Applied Life Sciences, ETH Z\u00fcrich, Vladimir-Prelog-Weg 1-5/10, CH-8093 Z\u00fcrich, Switzerland","institution_ids":["https://openalex.org/I35440088"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Jacob Kongsted","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I177969490","display_name":"University of Southern Denmark","ror":"https://ror.org/03yrrjy16","country_code":"DK","type":"education","lineage":["https://openalex.org/I177969490"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Jacob Kongsted","raw_affiliation_strings":["Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense, Denmark"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense, Denmark","institution_ids":["https://openalex.org/I177969490"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Sonia Coriani","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I96673099","display_name":"Technical University of Denmark","ror":"https://ror.org/04qtj9h94","country_code":"DK","type":"education","lineage":["https://openalex.org/I96673099"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Sonia Coriani","raw_affiliation_strings":["Department of Chemistry, Technical University of Denmark, Kemitorvet Building 207, DK-2800 Kongens Lyngby, Denmark"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Technical University of Denmark, Kemitorvet Building 207, DK-2800 Kongens Lyngby, Denmark","institution_ids":["https://openalex.org/I96673099"]}]},{"author_position":"last","author":{"id":null,"display_name":"Stephan P A Sauer","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I124055696","display_name":"University of Copenhagen","ror":"https://ror.org/035b05819","country_code":"DK","type":"education","lineage":["https://openalex.org/I124055696"]}],"countries":["DK"],"is_corresponding":false,"raw_author_name":"Stephan P A Sauer","raw_affiliation_strings":["Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen \u00d8, Denmark"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen \u00d8, Denmark","institution_ids":["https://openalex.org/I124055696"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I124055696"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":2.067e-05,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"128","issue":"30","first_page":"6305","last_page":"6315"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10682","display_name":"Quantum Computing Algorithms and Architecture","score":0.7265999913215637,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10682","display_name":"Quantum Computing Algorithms and Architecture","score":0.7265999913215637,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.23440000414848328,"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":0.008200000040233135,"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/ice-viii","display_name":"ice VIII","score":0.9070000052452087},{"id":"https://openalex.org/keywords/ice-ix","display_name":"ice IX","score":1.0},{"id":"https://openalex.org/keywords/electric-field-gradient","display_name":"electric field gradient","score":0.8600000143051147},{"id":"https://openalex.org/keywords/nuclear-quadrupole-coupling-constants","display_name":"quadrupole coupling constants","score":0.9150000214576721},{"id":"https://openalex.org/keywords/polarizable-embedding","display_name":"polarizable embedding","score":0.9860000014305115},{"id":"https://openalex.org/keywords/variational-quantum-eigensolver","display_name":"variational quantum eigensolver","score":0.9490000009536743},{"id":"https://openalex.org/keywords/casscf","display_name":"CASSCF","score":0.7279999852180481},{"id":"https://openalex.org/keywords/quantum-simulation","display_name":"quantum simulation","score":0.5070000290870667},{"id":"https://openalex.org/keywords/gate-count","display_name":"gate count","score":0.5979999899864197},{"id":"https://openalex.org/keywords/quantum-circuit-depth","display_name":"quantum circuit depth","score":0.5929999947547913},{"id":"https://openalex.org/keywords/basis-set-effects","display_name":"basis set effects","score":0.6000000238418579}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.27320629358291626}],"mesh":[],"locations_count":2,"locations":[{"id":"pmid:39020525","doi":"https://doi.org/10.1021/acs.jpca.4c02697","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39020525","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 physical chemistry. A","raw_type":"Journal Article"},{"id":"mag:39020525","doi":null,"is_oa":false,"landing_page_url":"https://www.jstage.jst.go.jp/article/pamjaep/32/0/32_408/_pdf","pdf_url":null,"source":{"id":"https://openalex.org/S4306550932","display_name":"\u65e5\u672c\u6559\u80b2\u5fc3\u7406\u5b66\u4f1a\u7dcf\u4f1a\u767a\u8868\u8ad6\u6587\u96c6","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":"\u65e5\u672c\u6559\u80b2\u5fc3\u7406\u5b66\u4f1a\u7dcf\u4f1a\u767a\u8868\u8ad6\u6587\u96c6 \u7b2c32\u56de\u7dcf\u4f1a\u767a\u8868\u8ad6\u6587\u96c6","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G3000834893","display_name":null,"funder_award_id":"NNFSA220080996","funder_id":"https://openalex.org/F4320325957","funder_display_name":"Novo Nordisk Fonden"},{"id":"https://openalex.org/G659387669","display_name":null,"funder_award_id":"NNF22SA0080996","funder_id":"https://openalex.org/F4320325957","funder_display_name":"Novo Nordisk Fonden"}],"funders":[{"id":"https://openalex.org/F4320325957","display_name":"Novo Nordisk Fonden","ror":"https://ror.org/04txyc737"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W4393233259","https://openalex.org/W4361190872","https://openalex.org/W4393278947","https://openalex.org/W7163664282","https://openalex.org/W4393166363","https://openalex.org/W4404033276","https://openalex.org/W2065815462","https://openalex.org/W2169030812","https://openalex.org/W2091187218","https://openalex.org/W4254544773"],"abstract_inverted_index":{"We":[0,33,44],"test":[1],"the":[2,5,49,54,57,68,71,80,90,104,113,128,131,134,137,145,154,158,168,175,180,183],"performance":[3],"of":[4,48,70,130,136,182],"polarizable":[6],"embedding":[7],"variational":[8],"quantum":[9],"eigensolver":[10],"self-consistent":[11],"field":[12,18],"(PE-VQE-SCF)":[13],"model":[14],"for":[15,38,75,85,93,98,107],"computing":[16],"electric":[17],"gradients":[19],"with":[20,53,62],"comparisons":[21],"to":[22,103,170],"conventional":[23],"complete":[24],"active":[25],"space":[26],"self-consistent-field":[27],"(CASSCF)":[28],"calculations":[29,60,84],"and":[30,41,61,96,100,133,156],"experimental":[31,81,91,105],"results.":[32],"compute":[34],"quadrupole":[35],"coupling":[36],"constants":[37],"ice":[39,42,86,108],"VIII":[40,87],"IX.":[43],"find":[45,126],"close":[46,102],"agreement":[47],"quantum-computing":[50],"PE-VQE-SCF":[51],"results":[52,55,77,166],"from":[56,174],"classical":[58],"PE-CASSCF":[59],"experiment.":[63],"Furthermore,":[64],"we":[65,125],"observe":[66],"that":[67,78,127],"inclusion":[69,129],"environment":[72,132],"is":[73,116],"crucial":[74],"obtaining":[76],"match":[79],"data.":[82],"The":[83],"are":[88],"within":[89],"uncertainty":[92],"both":[94],"CASSCF":[95],"VQE-SCF":[97],"oxygen":[99],"lie":[101],"value":[106],"IX":[109],"as":[110],"well.":[111],"With":[112],"VQE-SCF,":[114],"which":[115,164],"based":[117],"on":[118],"an":[119,151],"adaptive":[120],"derivative-assembled":[121],"problem-tailored":[122],"(ADAPT)":[123],"ansatz,":[124],"size":[135],"different":[138],"basis":[139],"sets":[140],"do":[141],"not":[142],"directly":[143],"affect":[144],"gate":[146],"counts.":[147],"However,":[148],"by":[149],"including":[150],"explicit":[152],"environment,":[153],"wavefunction":[155],"therefore":[157],"optimization":[159],"problem":[160],"become":[161],"more":[162,172],"complicated,":[163],"usually":[165],"in":[167],"need":[169],"include":[171],"operators":[173],"operator":[176],"pool,":[177],"thereby":[178],"increasing":[179],"depth":[181],"circuit.":[184]},"counts_by_year":[],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2016-06-24T00:00:00"}