{"id":"https://openalex.org/W2245704740","doi":"https://doi.org/10.1137/15m1022628","title":"QM/MM Methods for Crystalline Defects. Part 1: Locality of the Tight Binding Model","display_name":"QM/MM Methods for Crystalline Defects. Part 1: Locality of the Tight Binding Model","publication_year":2016,"publication_date":"2016-01-01","ids":{"openalex":"https://openalex.org/W2245704740","doi":"https://doi.org/10.1137/15m1022628","mag":"2245704740"},"language":"en","primary_location":{"id":"doi:10.1137/15m1022628","is_oa":false,"landing_page_url":"https://doi.org/10.1137/15m1022628","pdf_url":null,"source":{"id":"https://openalex.org/S4357572","display_name":"Multiscale Modeling and Simulation","issn_l":"1540-3459","issn":["1540-3459","1540-3467"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320508","host_organization_name":"Society for Industrial and Applied Mathematics","host_organization_lineage":["https://openalex.org/P4310320508"],"host_organization_lineage_names":["Society for Industrial and Applied Mathematics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Multiscale Modeling & Simulation","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"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/A5101465901","display_name":"Huajie Chen","orcid":"https://orcid.org/0000-0002-4915-3142"},"institutions":[{"id":"https://openalex.org/I39555362","display_name":"University of Warwick","ror":"https://ror.org/01a77tt86","country_code":"GB","type":"education","lineage":["https://openalex.org/I39555362"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Huajie Chen","raw_affiliation_strings":["University of Warwick"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Warwick","institution_ids":["https://openalex.org/I39555362"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5061841111","display_name":"Christoph Ortner","orcid":"https://orcid.org/0000-0003-1498-8120"},"institutions":[{"id":"https://openalex.org/I39555362","display_name":"University of Warwick","ror":"https://ror.org/01a77tt86","country_code":"GB","type":"education","lineage":["https://openalex.org/I39555362"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Christoph Ortner","raw_affiliation_strings":["University of Warwick"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Warwick","institution_ids":["https://openalex.org/I39555362"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I39555362"],"apc_list":null,"apc_paid":null,"fwci":2.7981,"has_fulltext":false,"cited_by_count":49,"citation_normalized_percentile":{"value":0.90118415,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"14","issue":"1","first_page":"232","last_page":"264"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9994999766349792,"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/T12039","display_name":"Electron and X-Ray Spectroscopy Techniques","score":0.9991000294685364,"subfield":{"id":"https://openalex.org/subfields/2508","display_name":"Surfaces, Coatings and Films"},"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/tight-binding","display_name":"Tight binding","score":0.8641939163208008},{"id":"https://openalex.org/keywords/locality","display_name":"Locality","score":0.6549283266067505},{"id":"https://openalex.org/keywords/binding-energy","display_name":"Binding energy","score":0.6010384559631348},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.5883697867393494},{"id":"https://openalex.org/keywords/foundation","display_name":"Foundation (evidence)","score":0.485378623008728},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.46283793449401855},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"Electronic structure","score":0.46129927039146423},{"id":"https://openalex.org/keywords/theoretical-physics","display_name":"Theoretical physics","score":0.36087125539779663},{"id":"https://openalex.org/keywords/condensed-matter-physics","display_name":"Condensed matter physics","score":0.23028522729873657},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.21626469492912292}],"concepts":[{"id":"https://openalex.org/C182063899","wikidata":"https://www.wikidata.org/wiki/Q902168","display_name":"Tight binding","level":3,"score":0.8641939163208008},{"id":"https://openalex.org/C2779808786","wikidata":"https://www.wikidata.org/wiki/Q6664603","display_name":"Locality","level":2,"score":0.6549283266067505},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.6010384559631348},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.5883697867393494},{"id":"https://openalex.org/C2780966255","wikidata":"https://www.wikidata.org/wiki/Q5474306","display_name":"Foundation (evidence)","level":2,"score":0.485378623008728},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.46283793449401855},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.46129927039146423},{"id":"https://openalex.org/C33332235","wikidata":"https://www.wikidata.org/wiki/Q18362","display_name":"Theoretical physics","level":1,"score":0.36087125539779663},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.23028522729873657},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.21626469492912292},{"id":"https://openalex.org/C95457728","wikidata":"https://www.wikidata.org/wiki/Q309","display_name":"History","level":0,"score":0.0},{"id":"https://openalex.org/C166957645","wikidata":"https://www.wikidata.org/wiki/Q23498","display_name":"Archaeology","level":1,"score":0.0},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1137/15m1022628","is_oa":false,"landing_page_url":"https://doi.org/10.1137/15m1022628","pdf_url":null,"source":{"id":"https://openalex.org/S4357572","display_name":"Multiscale Modeling and Simulation","issn_l":"1540-3459","issn":["1540-3459","1540-3467"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320508","host_organization_name":"Society for Industrial and Applied Mathematics","host_organization_lineage":["https://openalex.org/P4310320508"],"host_organization_lineage_names":["Society for Industrial and Applied Mathematics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Multiscale Modeling & Simulation","raw_type":"journal-article"},{"id":"pmh:oai:wrap.warwick.ac.uk:86336","is_oa":false,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4306400665","display_name":"Warwick Research Archive Portal (University of Warwick)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I39555362","host_organization_name":"University of Warwick","host_organization_lineage":["https://openalex.org/I39555362"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.46000000834465027}],"awards":[{"id":"https://openalex.org/G6237782304","display_name":null,"funder_award_id":"335120","funder_id":"https://openalex.org/F4320334678","funder_display_name":"European Research Council"},{"id":"https://openalex.org/G70297348","display_name":null,"funder_award_id":"EP/J021377/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G7190636504","display_name":"Preconditioners for Large-Scale Atomistic Simulations","funder_award_id":"EP/J021377/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320319993","display_name":"Leverhulme Trust","ror":"https://ror.org/012mzw131"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"},{"id":"https://openalex.org/F4320334678","display_name":"European Research Council","ror":"https://ror.org/0472cxd90"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":58,"referenced_works":["https://openalex.org/W1496132708","https://openalex.org/W1520120563","https://openalex.org/W1529129597","https://openalex.org/W1577866247","https://openalex.org/W1963959765","https://openalex.org/W1972909908","https://openalex.org/W1974520734","https://openalex.org/W1978538703","https://openalex.org/W1981802713","https://openalex.org/W1982386084","https://openalex.org/W1982875399","https://openalex.org/W1986456294","https://openalex.org/W1987577630","https://openalex.org/W1988150292","https://openalex.org/W1991050432","https://openalex.org/W1993225506","https://openalex.org/W2002793687","https://openalex.org/W2004303971","https://openalex.org/W2005062393","https://openalex.org/W2006326929","https://openalex.org/W2010532104","https://openalex.org/W2013308529","https://openalex.org/W2020368891","https://openalex.org/W2027769455","https://openalex.org/W2033339654","https://openalex.org/W2045959359","https://openalex.org/W2047710609","https://openalex.org/W2051557041","https://openalex.org/W2053087016","https://openalex.org/W2070126925","https://openalex.org/W2071019270","https://openalex.org/W2073022234","https://openalex.org/W2073773252","https://openalex.org/W2075966481","https://openalex.org/W2079282397","https://openalex.org/W2083222334","https://openalex.org/W2084213112","https://openalex.org/W2087847507","https://openalex.org/W2088624536","https://openalex.org/W2091919746","https://openalex.org/W2092260144","https://openalex.org/W2101255856","https://openalex.org/W2102712155","https://openalex.org/W2120575449","https://openalex.org/W2140884041","https://openalex.org/W2141519533","https://openalex.org/W2142501550","https://openalex.org/W2147415793","https://openalex.org/W2158046338","https://openalex.org/W2171893485","https://openalex.org/W2593438673","https://openalex.org/W2610857016","https://openalex.org/W2950119333","https://openalex.org/W2963315512","https://openalex.org/W3100496785","https://openalex.org/W3102544683","https://openalex.org/W3121465581","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W2381393187","https://openalex.org/W2332779545","https://openalex.org/W1555349535","https://openalex.org/W1556451512","https://openalex.org/W131643294","https://openalex.org/W2007634715","https://openalex.org/W2050157830","https://openalex.org/W2040086956","https://openalex.org/W1853807180","https://openalex.org/W2067021882"],"abstract_inverted_index":{"The":[0],"tight":[1],"binding":[2],"model":[3,9,28],"is":[4],"a":[5,19,56],"minimal":[6],"electronic":[7],"structure":[8],"for":[10,18,55],"molecular":[11],"modeling":[12],"and":[13],"simulation.":[14],"We":[15],"show":[16],"that":[17,35],"finite":[20],"temperature":[21],"model,":[22],"the":[23,53],"total":[24],"energy":[25],"in":[26],"this":[27],"can":[29],"be":[30],"decomposed":[31],"into":[32,37],"site":[33,42],"energies,":[34],"is,":[36],"contributions":[38],"from":[39],"each":[40],"atomic":[41],"whose":[43],"influence":[44],"on":[45],"their":[46],"environment":[47],"decays":[48],"exponentially.":[49],"This":[50],"result":[51],"lays":[52],"foundation":[54],"rigorous":[57],"analysis":[58],"of":[59],"QM/MM":[60],"coupling":[61],"schemes.":[62]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":7},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":5},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}