{"id":"https://openalex.org/W7212322964","doi":"https://doi.org/10.1063/5.0360098","title":"A new generation of effective core potentials: Selected heavy 5 d and 6 p elements","display_name":"A new generation of effective core potentials: Selected heavy 5 d and 6 p elements","publication_year":2026,"publication_date":"2026-11-03","ids":{"openalex":"https://openalex.org/W7212322964","doi":"https://doi.org/10.1063/5.0360098","pmid":"https://pubmed.ncbi.nlm.nih.gov/42974973"},"language":"en","primary_location":{"id":"doi:10.1063/5.0360098","doi":"https://doi.org/10.1063/5.0360098","is_oa":true,"landing_page_url":"https://doi.org/10.1063/5.0360098","pdf_url":"https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0360098/21189539/174107_1_5.0360098.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":["arxiv","crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0360098/21189539/174107_1_5.0360098.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5119635037","display_name":"Omar Madany","orcid":"https://orcid.org/0009-0006-3307-362X","observed_orcids":["https://orcid.org/0009-0006-3307-362X"]},"institutions":[{"id":"https://openalex.org/I137902535","display_name":"North Carolina State University","ror":"https://ror.org/04tj63d06","country_code":"US","type":"education","lineage":["https://openalex.org/I137902535"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Omar Madany","raw_affiliation_strings":["Department of Physics, North Carolina State University , Raleigh, North Carolina 27695-8202,"],"raw_orcid":"https://orcid.org/0009-0006-3307-362X","affiliations":[{"raw_affiliation_string":"Department of Physics, North Carolina State University , Raleigh, North Carolina 27695-8202,","institution_ids":["https://openalex.org/I137902535"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5031459958","display_name":"Lubo\u0161 Mit\u00e1\u0161","orcid":"https://orcid.org/0000-0002-2357-9815","observed_orcids":["https://orcid.org/0000-0002-2357-9815"]},"institutions":[{"id":"https://openalex.org/I137902535","display_name":"North Carolina State University","ror":"https://ror.org/04tj63d06","country_code":"US","type":"education","lineage":["https://openalex.org/I137902535"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lubos Mitas","raw_affiliation_strings":["Department of Physics, North Carolina State University , Raleigh, North Carolina 27695-8202,"],"raw_orcid":"https://orcid.org/0000-0002-2357-9815","affiliations":[{"raw_affiliation_string":"Department of Physics, North Carolina State University , Raleigh, North Carolina 27695-8202,","institution_ids":["https://openalex.org/I137902535"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5119635037"],"corresponding_institution_ids":["https://openalex.org/I137902535"],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":{"value":3500,"currency":"USD","value_usd":3500},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.62268715,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"165","issue":"17","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.9945999979972839,"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":0.9945999979972839,"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/T10523","display_name":"Atomic and Molecular Physics","score":0.004000000189989805,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.00019999999494757503,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"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/effective-core-potentials","display_name":"effective core potentials","score":0.8830000162124634},{"id":"https://openalex.org/keywords/heavy-elements","display_name":"heavy elements","score":0.859000027179718},{"id":"https://openalex.org/keywords/relativistic-effects","display_name":"relativistic effects","score":0.7730000019073486},{"id":"https://openalex.org/keywords/spin-orbit-coupling","display_name":"spin-orbit coupling","score":0.9549999833106995},{"id":"https://openalex.org/keywords/electron-correlation","display_name":"electron correlation","score":0.7829999923706055},{"id":"https://openalex.org/keywords/core-polarization","display_name":"core polarization","score":0.6570000052452087},{"id":"https://openalex.org/keywords/quantum-monte-carlo","display_name":"quantum Monte Carlo","score":0.8109999895095825},{"id":"https://openalex.org/keywords/bond-lengths","display_name":"bond lengths","score":0.734000027179718}],"concepts":[{"id":"https://openalex.org/C2780513914","wikidata":"https://www.wikidata.org/wiki/Q18210350","display_name":"Bottleneck","level":2,"score":0.6421999931335449},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.609000027179718},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.45809999108314514},{"id":"https://openalex.org/C19499675","wikidata":"https://www.wikidata.org/wiki/Q232207","display_name":"Monte Carlo method","level":2,"score":0.40299999713897705},{"id":"https://openalex.org/C57691317","wikidata":"https://www.wikidata.org/wiki/Q1289248","display_name":"Scalar (mathematics)","level":2,"score":0.38999998569488525},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.36410000920295715},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3626999855041504},{"id":"https://openalex.org/C168900304","wikidata":"https://www.wikidata.org/wiki/Q171407","display_name":"Valence (chemistry)","level":2,"score":0.3605000078678131},{"id":"https://openalex.org/C42812","wikidata":"https://www.wikidata.org/wiki/Q1082910","display_name":"Partition (number theory)","level":2,"score":0.3472000062465668},{"id":"https://openalex.org/C205049153","wikidata":"https://www.wikidata.org/wiki/Q2698605","display_name":"Polarization (electrochemistry)","level":2,"score":0.3400000035762787},{"id":"https://openalex.org/C81263218","wikidata":"https://www.wikidata.org/wiki/Q7330289","display_name":"Relativistic quantum chemistry","level":2,"score":0.3188000023365021},{"id":"https://openalex.org/C165064840","wikidata":"https://www.wikidata.org/wiki/Q1321061","display_name":"Matching (statistics)","level":2,"score":0.313400000333786},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.3066999912261963},{"id":"https://openalex.org/C2780366209","wikidata":"https://www.wikidata.org/wiki/Q5170200","display_name":"Core model","level":2,"score":0.298799991607666},{"id":"https://openalex.org/C2164484","wikidata":"https://www.wikidata.org/wiki/Q5170150","display_name":"Core (optical fiber)","level":2,"score":0.29260000586509705},{"id":"https://openalex.org/C102931765","wikidata":"https://www.wikidata.org/wiki/Q189673","display_name":"Dissociation (chemistry)","level":2,"score":0.2872999906539917},{"id":"https://openalex.org/C2742236","wikidata":"https://www.wikidata.org/wiki/Q924713","display_name":"Efficient energy use","level":2,"score":0.2863999903202057},{"id":"https://openalex.org/C188198153","wikidata":"https://www.wikidata.org/wiki/Q1613840","display_name":"Limiting","level":2,"score":0.2842000126838684},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.28360000252723694},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.27970001101493835},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.2687999904155731},{"id":"https://openalex.org/C127765767","wikidata":"https://www.wikidata.org/wiki/Q3754227","display_name":"Full configuration interaction","level":4,"score":0.26330000162124634},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2583000063896179},{"id":"https://openalex.org/C2778049214","wikidata":"https://www.wikidata.org/wiki/Q7512234","display_name":"Sigma","level":2,"score":0.2563999891281128},{"id":"https://openalex.org/C2909797790","wikidata":"https://www.wikidata.org/wiki/Q428778","display_name":"Superheavy Elements","level":2,"score":0.2531999945640564}],"mesh":[],"locations_count":6,"locations":[{"id":"doi:10.1063/5.0360098","doi":"https://doi.org/10.1063/5.0360098","is_oa":true,"landing_page_url":"https://doi.org/10.1063/5.0360098","pdf_url":"https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0360098/21189539/174107_1_5.0360098.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},{"id":"pmid:42974973","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/42974973","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"},{"id":"pmh:oai:arXiv.org:2609.10853","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.10853","pdf_url":"https://arxiv.org/pdf/2609.10853","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"doi:10.48550/arxiv.2609.10853","doi":"https://doi.org/10.48550/arxiv.2609.10853","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2609.10853","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"},{"id":"doi:10.60893/figshare.jcp.c.8767929","doi":"https://doi.org/10.60893/figshare.jcp.c.8767929","is_oa":true,"landing_page_url":"https://doi.org/10.60893/figshare.jcp.c.8767929","pdf_url":null,"source":{"id":"https://openalex.org/S7407050528","display_name":"AIP Publishing","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":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Collection"},{"id":"doi:10.60893/figshare.jcp.c.8767929.v1","doi":"https://doi.org/10.60893/figshare.jcp.c.8767929.v1","is_oa":true,"landing_page_url":"https://doi.org/10.60893/figshare.jcp.c.8767929.v1","pdf_url":null,"source":{"id":"https://openalex.org/S7407050528","display_name":"AIP Publishing","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":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Collection"}],"best_oa_location":{"id":"doi:10.1063/5.0360098","doi":"https://doi.org/10.1063/5.0360098","is_oa":true,"landing_page_url":"https://doi.org/10.1063/5.0360098","pdf_url":"https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0360098/21189539/174107_1_5.0360098.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"The Journal of Chemical Physics","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G1019100964","display_name":null,"funder_award_id":"AC0500OR22725","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G121915436","display_name":null,"funder_award_id":"DEAC05- 00OR22725","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G122673668","display_name":null,"funder_award_id":"DE\u2013AC02\u201305CH11231","funder_id":"https://openalex.org/F4320317220","funder_display_name":"National Energy Research Scientific Computing Center"},{"id":"https://openalex.org/G1286236842","display_name":null,"funder_award_id":"-AC02-05CH11231","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G1286251239","display_name":null,"funder_award_id":"DE-AC02","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G1645119126","display_name":null,"funder_award_id":"AC05-00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G1677143136","display_name":null,"funder_award_id":"05CH11231","funder_id":"https://openalex.org/F4320317220","funder_display_name":"National Energy Research Scientific Computing Center"},{"id":"https://openalex.org/G203625172","display_name":null,"funder_award_id":"DE--AC05--00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G2618837358","display_name":null,"funder_award_id":"05CH11231","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G2988778103","display_name":null,"funder_award_id":"DE-AC05?","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G30714459","display_name":null,"funder_award_id":"DE-AC02-05CH11231.","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G3083819904","display_name":null,"funder_award_id":"05CH11231","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G419881185","display_name":null,"funder_award_id":"DEAC02\u201305CH11231","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G42916606","display_name":null,"funder_award_id":"DE AC02 05CH11231","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G4501827968","display_name":null,"funder_award_id":"AC02-05CH11231","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G498139845","display_name":null,"funder_award_id":"DE-AC02","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G5076365615","display_name":null,"funder_award_id":"AC02-05CH11231","funder_id":"https://openalex.org/F4320317220","funder_display_name":"National Energy Research Scientific Computing Center"},{"id":"https://openalex.org/G650090426","display_name":null,"funder_award_id":"AC02\u201305CH11231","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G6652958823","display_name":null,"funder_award_id":"05CH11231","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G7651947074","display_name":null,"funder_award_id":"DE-AC05-00OR22725","funder_id":"https://openalex.org/F4320317220","funder_display_name":"National Energy Research Scientific Computing Center"},{"id":"https://openalex.org/G807938293","display_name":null,"funder_award_id":"DEAC05-00OR22725","funder_id":"https://openalex.org/F4320337480","funder_display_name":"Basic Energy Sciences"},{"id":"https://openalex.org/G8269158468","display_name":null,"funder_award_id":"AC05-00OR22725","funder_id":"https://openalex.org/F4320332359","funder_display_name":"Office of Science"},{"id":"https://openalex.org/G8906985441","display_name":null,"funder_award_id":"00OR22725","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"},{"id":"https://openalex.org/G969889393","display_name":null,"funder_award_id":"DE-AC02-","funder_id":"https://openalex.org/F4320306084","funder_display_name":"U.S. Department of Energy"}],"funders":[{"id":"https://openalex.org/F4320306084","display_name":"U.S. Department of Energy","ror":"https://ror.org/01bj3aw27"},{"id":"https://openalex.org/F4320317220","display_name":"National Energy Research Scientific Computing Center","ror":"https://ror.org/05v3mvq14"},{"id":"https://openalex.org/F4320332359","display_name":"Office of Science","ror":"https://ror.org/00mmn6b08"},{"id":"https://openalex.org/F4320337480","display_name":"Basic Energy Sciences","ror":"https://ror.org/05mg91w61"},{"id":"https://openalex.org/F4320338287","display_name":"Oak Ridge National Laboratory","ror":"https://ror.org/01qz5mb56"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7212322964.pdf","grobid_xml":"https://content.openalex.org/works/W7212322964.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W4414244370","https://openalex.org/W4392104310","https://openalex.org/W4221140163","https://openalex.org/W2963448558","https://openalex.org/W2804045989","https://openalex.org/W2799172438","https://openalex.org/W2735398125","https://openalex.org/W3004560836","https://openalex.org/W2068617439","https://openalex.org/W1532397809"],"abstract_inverted_index":{"We":[0],"expand":[1],"the":[2,73,106,110,137,187],"correlation-consistent":[3],"effective":[4],"core":[5,80],"potentials":[6],"(ccECPs)":[7],"library":[8,200],"by":[9],"developing":[10],"semi-local":[11],"pseudopotentials":[12],"and":[13,25,40,82,89,96,114,133,172,213],"matching":[14],"basis":[15],"sets":[16],"for":[17,72,79,94,121,189,206],"heavy":[18],"elements":[19,75],"from":[20],"5d":[21],"(Hf,":[22,60],"Os,":[23,61],"Hg)":[24,62],"6p":[26],"(Tl,":[27],"Po,":[28],"At,":[29],"Rn)":[30],"blocks.":[31],"To":[32],"accurately":[33],"capture":[34],"scalar":[35],"relativistic":[36,126],"effects,":[37,43],"spin-orbit":[38],"coupling,":[39],"electron":[41],"correlation":[42],"we":[44],"implement":[45],"a":[46,57,68,102,118,144,182,202],"tiered":[47],"core-valence":[48],"partitioning":[49],"strategy":[50],"across":[51],"three":[52],"distinct":[53],"resolutions.":[54],"This":[55,98,155],"includes":[56],"small":[58],"60-core":[59],"that":[63,76],"explicitly":[64],"correlates":[65],"subvalence":[66],"shells,":[67],"large":[69],"78-core":[70],"definition":[71],"main-group":[74],"rigorously":[77],"accounts":[78],"polarization":[81],"relaxation":[83],"effects":[84],"in":[85,105,117,193],"sparse":[86],"valence":[87],"environments,":[88],"an":[90],"intermediate":[91],"68-core":[92,99],"partition":[93],"Hg":[95],"Tl.":[97],"architecture":[100],"represents":[101],"unique":[103],"development":[104],"ccECP":[107],"library,":[108],"optimizing":[109],"balance":[111],"between":[112],"accuracy":[113,156],"computational":[115],"efficiency":[116],"manner":[119],"unexplored":[120],"lighter":[122],"elements.":[123],"Optimized":[124],"against":[125],"all-electron":[127],"coupled-cluster":[128],"theory":[129],"with":[130],"singles,":[131],"doubles,":[132],"perturbative":[134],"triples":[135],"references,":[136],"ccECPs":[138],"deliver":[139],"outstanding":[140],"atomic":[141,147],"precision,":[142],"achieving":[143],"global":[145],"average":[146],"low-lying":[148],"states":[149],"deviation":[150],"of":[151,210],"just":[152],"0.045":[153],"eV.":[154],"translates":[157],"directly":[158],"to":[159,168,176],"robust":[160],"molecular":[161],"transferability,":[162],"systematically":[163],"restricting":[164],"dissociation":[165],"energy":[166],"discrepancies":[167],"under":[169],"0.03":[170],"eV":[171],"equilibrium":[173],"bond":[174],"lengths":[175],"within":[177],"0.005":[178],"\u00c5.":[179],"By":[180],"enforcing":[181],"regularized,":[183],"finite":[184],"potential":[185],"at":[186],"origin":[188],"enhanced":[190],"numerical":[191],"stability":[192],"stochastic":[194],"quantum":[195],"Monte":[196],"Carlo":[197],"methods,":[198],"this":[199],"removes":[201],"critical":[203],"methodological":[204],"bottleneck":[205],"predictive":[207],"many-body":[208],"simulations":[209],"heavy-element":[211],"systems":[212],"materials.":[214]},"counts_by_year":[],"updated_date":"2026-11-06T12:05:46.655746","created_date":"2026-09-12T00:00:00"}