{"id":"https://openalex.org/W3208977565","doi":"https://doi.org/10.1145/3458817.3487402","title":"Extreme-scale<i>ab initio</i>quantum raman spectra simulations on the leadership HPC system in China","display_name":"Extreme-scale<i>ab initio</i>quantum raman spectra simulations on the leadership HPC system in China","publication_year":2021,"publication_date":"2021-10-21","ids":{"openalex":"https://openalex.org/W3208977565","doi":"https://doi.org/10.1145/3458817.3487402","mag":"3208977565"},"language":"en","primary_location":{"id":"doi:10.1145/3458817.3487402","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3458817.3487402","pdf_url":"https://dl.acm.org/doi/pdf/10.1145/3458817.3487402","source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis","raw_type":"proceedings-article"},"type":"conference-paper","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://dl.acm.org/doi/pdf/10.1145/3458817.3487402","any_repository_has_fulltext":null},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5007597716","display_name":"Honghui Shang","orcid":"https://orcid.org/0000-0003-4957-4251"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Honghui Shang","raw_affiliation_strings":["Chinese Academy of Sciences, Beijing, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chinese Academy of Sciences, Beijing, China","institution_ids":["https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110684218","display_name":"Fang Li","orcid":"https://orcid.org/0000-0001-9030-2579"},"institutions":[{"id":"https://openalex.org/I4210158984","display_name":"National Supercomputing Center in Wuxi","ror":"https://ror.org/04ypjrs34","country_code":"CN","type":"other","lineage":["https://openalex.org/I4210158984"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Fang Li","raw_affiliation_strings":["National Supercomputing Center in Wuxi, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Supercomputing Center in Wuxi, China","institution_ids":["https://openalex.org/I4210158984"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001666028","display_name":"Yunquan Zhang","orcid":"https://orcid.org/0000-0002-2618-5088"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yunquan Zhang","raw_affiliation_strings":["Chinese Academy of Sciences, Beijing, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chinese Academy of Sciences, Beijing, China","institution_ids":["https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100337173","display_name":"Libo Zhang","orcid":"https://orcid.org/0000-0003-3244-0142"},"institutions":[{"id":"https://openalex.org/I4210158984","display_name":"National Supercomputing Center in Wuxi","ror":"https://ror.org/04ypjrs34","country_code":"CN","type":"other","lineage":["https://openalex.org/I4210158984"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Libo Zhang","raw_affiliation_strings":["National Supercomputing Center in Wuxi, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Supercomputing Center in Wuxi, China","institution_ids":["https://openalex.org/I4210158984"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101694168","display_name":"You Fu","orcid":"https://orcid.org/0009-0006-1195-9841"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"You Fu","raw_affiliation_strings":["Shangdong University of Science and Technology, Qingdao, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shangdong University of Science and Technology, Qingdao, China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110933605","display_name":"Yingxiang Gao","orcid":null},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yingxiang Gao","raw_affiliation_strings":["Chinese Academy of Sciences, Beijing, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chinese Academy of Sciences, Beijing, China","institution_ids":["https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091449656","display_name":"Yangjun Wu","orcid":"https://orcid.org/0000-0001-5320-446X"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yangjun Wu","raw_affiliation_strings":["Chinese Academy of Sciences, Beijing, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chinese Academy of Sciences, Beijing, China","institution_ids":["https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003075115","display_name":"Xiaohui Duan","orcid":"https://orcid.org/0000-0002-1913-6683"},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaohui Duan","raw_affiliation_strings":["Tsinghua University, Beijing, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tsinghua University, Beijing, China","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090666485","display_name":"Rongfen Lin","orcid":"https://orcid.org/0000-0003-0321-5405"},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Rongfen Lin","raw_affiliation_strings":["Tsinghua University, Beijing, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tsinghua University, Beijing, China","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100352268","display_name":"Xin Liu","orcid":"https://orcid.org/0000-0002-7870-6535"},"institutions":[{"id":"https://openalex.org/I4210158984","display_name":"National Supercomputing Center in Wuxi","ror":"https://ror.org/04ypjrs34","country_code":"CN","type":"other","lineage":["https://openalex.org/I4210158984"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xin Liu","raw_affiliation_strings":["National Supercomputing Center in Wuxi, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Supercomputing Center in Wuxi, China","institution_ids":["https://openalex.org/I4210158984"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100414005","display_name":"Ying Liu","orcid":"https://orcid.org/0000-0001-5718-7804"},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ying Liu","raw_affiliation_strings":["Chinese Academy of Sciences, Beijing, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chinese Academy of Sciences, Beijing, China","institution_ids":["https://openalex.org/I19820366"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5056860593","display_name":"Dexun Chen","orcid":null},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Dexun Chen","raw_affiliation_strings":["Tsinghua University, Beijing, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tsinghua University, Beijing, China","institution_ids":["https://openalex.org/I99065089"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":18,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"1","last_page":"13"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11324","display_name":"Spectroscopy Techniques in Biomedical and Chemical Research","score":0.9993000030517578,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T11324","display_name":"Spectroscopy Techniques in Biomedical and Chemical Research","score":0.9993000030517578,"subfield":{"id":"https://openalex.org/subfields/1304","display_name":"Biophysics"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11177","display_name":"Spectroscopy and Quantum Chemical Studies","score":0.9988999962806702,"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/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9952999949455261,"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/raman-spectroscopy","display_name":"Raman spectroscopy","score":0.8097696304321289},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.6283973455429077},{"id":"https://openalex.org/keywords/massively-parallel","display_name":"Massively parallel","score":0.58933025598526},{"id":"https://openalex.org/keywords/scaling","display_name":"Scaling","score":0.5424230694770813},{"id":"https://openalex.org/keywords/computational-science","display_name":"Computational science","score":0.501777172088623},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4871187210083008},{"id":"https://openalex.org/keywords/quantum","display_name":"Quantum","score":0.4750644862651825},{"id":"https://openalex.org/keywords/computational-physics","display_name":"Computational physics","score":0.45337623357772827},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.44926026463508606},{"id":"https://openalex.org/keywords/perturbation-theory","display_name":"Perturbation theory (quantum mechanics)","score":0.4375571012496948},{"id":"https://openalex.org/keywords/spectral-line","display_name":"Spectral line","score":0.4354569613933563},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3624820113182068},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.35136955976486206},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3297990560531616},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.27554476261138916},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.13433921337127686},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.10949850082397461},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.07766464352607727}],"concepts":[{"id":"https://openalex.org/C40003534","wikidata":"https://www.wikidata.org/wiki/Q862228","display_name":"Raman spectroscopy","level":2,"score":0.8097696304321289},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6283973455429077},{"id":"https://openalex.org/C190475519","wikidata":"https://www.wikidata.org/wiki/Q544384","display_name":"Massively parallel","level":2,"score":0.58933025598526},{"id":"https://openalex.org/C99844830","wikidata":"https://www.wikidata.org/wiki/Q102441924","display_name":"Scaling","level":2,"score":0.5424230694770813},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.501777172088623},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4871187210083008},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.4750644862651825},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.45337623357772827},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.44926026463508606},{"id":"https://openalex.org/C174256460","wikidata":"https://www.wikidata.org/wiki/Q911364","display_name":"Perturbation theory (quantum mechanics)","level":2,"score":0.4375571012496948},{"id":"https://openalex.org/C4839761","wikidata":"https://www.wikidata.org/wiki/Q212111","display_name":"Spectral line","level":2,"score":0.4354569613933563},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3624820113182068},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.35136955976486206},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3297990560531616},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.27554476261138916},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.13433921337127686},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.10949850082397461},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.07766464352607727},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1145/3458817.3487402","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3458817.3487402","pdf_url":"https://dl.acm.org/doi/pdf/10.1145/3458817.3487402","source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis","raw_type":"proceedings-article"}],"best_oa_location":{"id":"doi:10.1145/3458817.3487402","is_oa":true,"landing_page_url":"https://doi.org/10.1145/3458817.3487402","pdf_url":"https://dl.acm.org/doi/pdf/10.1145/3458817.3487402","source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis","raw_type":"proceedings-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1289081580","display_name":null,"funder_award_id":"22003073","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G1993957961","display_name":null,"funder_award_id":"CARCH 4205","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3208977565.pdf","grobid_xml":"https://content.openalex.org/works/W3208977565.grobid-xml"},"referenced_works_count":50,"referenced_works":["https://openalex.org/W1965752441","https://openalex.org/W1976808103","https://openalex.org/W1981368803","https://openalex.org/W1985583109","https://openalex.org/W1999231555","https://openalex.org/W2002735620","https://openalex.org/W2012679265","https://openalex.org/W2027353946","https://openalex.org/W2030322893","https://openalex.org/W2032765250","https://openalex.org/W2041281913","https://openalex.org/W2049875313","https://openalex.org/W2072565812","https://openalex.org/W2079105963","https://openalex.org/W2103818707","https://openalex.org/W2119609467","https://openalex.org/W2120145199","https://openalex.org/W2136119261","https://openalex.org/W2148424525","https://openalex.org/W2157886206","https://openalex.org/W2158158791","https://openalex.org/W2162586797","https://openalex.org/W2295097024","https://openalex.org/W2310703973","https://openalex.org/W2313663665","https://openalex.org/W2332437841","https://openalex.org/W2334152356","https://openalex.org/W2532456508","https://openalex.org/W2562130663","https://openalex.org/W2592029194","https://openalex.org/W2790493595","https://openalex.org/W2790601347","https://openalex.org/W2899711882","https://openalex.org/W2947172408","https://openalex.org/W2983200159","https://openalex.org/W2988055859","https://openalex.org/W3005212621","https://openalex.org/W3005610174","https://openalex.org/W3013517846","https://openalex.org/W3021204671","https://openalex.org/W3027308092","https://openalex.org/W3027378187","https://openalex.org/W3030447423","https://openalex.org/W3084061876","https://openalex.org/W3123825163","https://openalex.org/W3147336131","https://openalex.org/W3175074561","https://openalex.org/W4241583058","https://openalex.org/W6819560708","https://openalex.org/W6929443110"],"related_works":["https://openalex.org/W1970113381","https://openalex.org/W2334801618","https://openalex.org/W2090542729","https://openalex.org/W2071676860","https://openalex.org/W2063391978","https://openalex.org/W800251536","https://openalex.org/W4287877216","https://openalex.org/W1985494319","https://openalex.org/W2981892481","https://openalex.org/W2526574107"],"abstract_inverted_index":{"Raman":[0,20,43,98],"spectroscopy":[1],"provides":[2],"chemical":[3],"and":[4,27,68,77,89,112,124],"compositional":[5],"information":[6],"that":[7],"can":[8],"serve":[9],"as":[10,56],"a":[11,117],"structural":[12],"fingerprint":[13],"for":[14,142],"various":[15],"materials.":[16],"Therefore,":[17],"simulations":[18,41,61,95],"of":[19,31,42,96,100,119,145],"spectra,":[21],"including":[22],"both":[23],"quantum":[24,38],"perturbation":[25],"analyses":[26],"ground-state":[28],"calculations,":[29],"are":[30,83],"significant":[32],"interest.":[33],"However,":[34],"highly":[35],"accurate":[36],"full":[37,59,92],"mechanical":[39],"(QM)":[40],"spectra":[44,99],"have":[45,62],"previously":[46],"been":[47],"confined":[48],"to":[49,85,106,116,149],"small":[50],"systems.":[51,151],"For":[52],"large":[53],"systems":[54,103],"such":[55],"biological":[57,102,150],"materials,":[58],"QM":[60,147],"an":[63],"extremely":[64],"high":[65],"computational":[66],"cost":[67],"remain":[69],"challenging.":[70],"In":[71],"this":[72],"work,":[73],"robust":[74],"new":[75,143],"algorithms":[76],"advanced":[78],"implementations":[79],"on":[80,132],"many-core":[81],"architectures":[82],"employed":[84],"enable":[86],"fast,":[87],"accurate,":[88],"massively":[90],"parallel":[91],"ab":[93],"initio":[94],"the":[97,133,140,146],"realistic":[101],"containing":[104],"up":[105],"3006":[107],"atoms,":[108],"with":[109],"excellent":[110],"strong":[111],"weak":[113],"scaling.":[114],"Up":[115],"performance":[118],"468.5":[120],"PFLOP/s":[121],"in":[122,127],"double-precision":[123],"813.7":[125],"PLOPS/s":[126],"mixed-half":[128],"precision":[129],"is":[130],"achieved":[131],"new-generation":[134],"Sunway":[135],"high-performance":[136],"computing":[137],"system,":[138],"suggesting":[139],"potential":[141],"applications":[144],"approach":[148]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":6}],"updated_date":"2026-07-14T23:27:15.235271","created_date":"2025-10-10T00:00:00"}
