{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T19:10:40Z","timestamp":1790709040374,"version":"4.1.0"},"reference-count":69,"publisher":"American Physical Society (APS)","issue":"12","license":[{"start":{"date-parts":[[2025,3,10]],"date-time":"2025-03-10T00:00:00Z","timestamp":1741564800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["journals.aps.org"],"crossmark-restriction":true},"short-container-title":["Phys. Rev. B"],"accepted":{"date-parts":[[2025,2,11]]},"abstract":"<jats:p>\n                    First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The trade-off is that care must be taken in order to generate a good localized basis set which is efficient and accurate in a variety of environments. Here we develop and make freely available optimized local basis sets for two common two-dimensional materials, graphene and hexagonal boron nitride, for the  DFT code. Each basis set is benchmarked against the  plane-wave code, using the same pseudopotentials and exchange-correlation functionals. We find that a significant improvement is obtained by including the\n                    <a:math xmlns:a=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <a:mrow>\n                        <a:mi>l<\/a:mi>\n                        <a:mo>+<\/a:mo>\n                        <a:mn>2<\/a:mn>\n                      <\/a:mrow>\n                    <\/a:math>\n                    polarization orbitals (\n                    <b:math xmlns:b=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <b:mrow>\n                        <b:mn>4<\/b:mn>\n                        <b:mi>f<\/b:mi>\n                      <\/b:mrow>\n                    <\/b:math>\n                    ) in the basis set, which greatly improves angular flexibility. The optimized basis sets yield much better agreement with plane-wave calculations for key features of the physical system, including total energy, lattice constant, and cohesive energy. The optimized basis sets also result in a speedup of the calculations with respect to the nonoptimized, native choices.\n                  <\/jats:p>","DOI":"10.1103\/physrevb.111.125123","type":"journal-article","created":{"date-parts":[[2025,3,10]],"date-time":"2025-03-10T10:06:05Z","timestamp":1741601165000},"update-policy":"https:\/\/doi.org\/10.1103\/crossmark-policy","source":"Crossref","is-referenced-by-count":9,"title":["Accurate and efficient localized basis sets for two-dimensional materials"],"prefix":"10.1103","volume":"111","author":[{"given":"Daniel","family":"Bennett","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/03vek6s52","id-type":"ROR","asserted-by":"publisher"}],"name":"Harvard University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3948-8202","authenticated-orcid":true,"given":"Michele","family":"Pizzochero","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/002h8g185","id-type":"ROR","asserted-by":"publisher"}],"name":"University of Bath"},{"id":[{"id":"https:\/\/ror.org\/03vek6s52","id-type":"ROR","asserted-by":"publisher"}],"name":"Harvard University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9957-8982","authenticated-orcid":true,"given":"Javier","family":"Junquera","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/046ffzj20","id-type":"ROR","asserted-by":"publisher"}],"name":"Universidad de Cantabria"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4682-0165","authenticated-orcid":true,"given":"Efthimios","family":"Kaxiras","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/03vek6s52","id-type":"ROR","asserted-by":"publisher"}],"name":"Harvard University"},{"id":[{"id":"https:\/\/ror.org\/03vek6s52","id-type":"ROR","asserted-by":"publisher"}],"name":"Harvard University"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"16","published-online":{"date-parts":[[2025,3,10]]},"reference":[{"key":"PhysRevB.111.125123Cc1R1","doi-asserted-by":"publisher","DOI":"10.1038\/nmat1849","type":"journal-article"},{"key":"PhysRevB.111.125123Cc2R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.95.075420","type":"journal-article"},{"key":"PhysRevB.111.125123Cc3R1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1108174108","type":"journal-article"},{"key":"PhysRevB.111.125123Cc4R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41563-020-00840-0","type":"journal-article"},{"key":"PhysRevB.111.125123Cc5R1","doi-asserted-by":"publisher","DOI":"10.1038\/nature26154","type":"journal-article"},{"key":"PhysRevB.111.125123Cc6R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-023-06226-x","type":"journal-article"},{"key":"PhysRevB.111.125123Cc7R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-3028-8","type":"journal-article"},{"key":"PhysRevB.111.125123Cc8R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41563-020-00911-2","type":"journal-article"},{"key":"PhysRevB.111.125123Cc9R1","doi-asserted-by":"publisher","DOI":"10.1038\/nature26160","type":"journal-article"},{"key":"PhysRevB.111.125123Cc10R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-019-1695-0","type":"journal-article"},{"key":"PhysRevB.111.125123Cc11R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-019-1393-y","type":"journal-article"},{"key":"PhysRevB.111.125123Cc12R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-021-03192-0","type":"journal-article"},{"key":"PhysRevB.111.125123Cc13R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41563-022-01287-1","type":"journal-article"},{"key":"PhysRevB.111.125123Cc14R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-022-05685-y","type":"journal-article"},{"key":"PhysRevB.111.125123Cc15R1","doi-asserted-by":"publisher","DOI":"10.1021\/nn403738b","type":"journal-article"},{"key":"PhysRevB.111.125123Cc16R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41699-018-0050-x","type":"journal-article"},{"key":"PhysRevB.111.125123Cc17R1","doi-asserted-by":"publisher","DOI":"10.1021\/acsnano.7b02756","type":"journal-article"},{"key":"PhysRevB.111.125123Cc18R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41699-021-00281-6","type":"journal-article"},{"key":"PhysRevB.111.125123Cc19R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.105.235445","type":"journal-article"},{"key":"PhysRevB.111.125123Cc20R1","doi-asserted-by":"publisher","DOI":"10.1126\/science.abd3230","type":"journal-article"},{"key":"PhysRevB.111.125123Cc21R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41565-021-01059-z","type":"journal-article"},{"key":"PhysRevB.111.125123Cc22R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41563-023-01595-0","type":"journal-article"},{"key":"PhysRevB.111.125123Cc23R1","doi-asserted-by":"publisher","DOI":"10.1126\/science.adp3575","type":"journal-article"},{"key":"PhysRevB.111.125123Cc24R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.127.216801","type":"journal-article"},{"key":"PhysRevB.111.125123Cc25R1","doi-asserted-by":"publisher","DOI":"10.1088\/2516-1075\/aba095","type":"journal-article"},{"key":"PhysRevB.111.125123Cc26R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.131.236203","type":"journal-article"},{"key":"PhysRevB.111.125123Cc27R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.109.155422","type":"journal-article"},{"key":"PhysRevB.111.125123Cc28R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.90.155451","type":"journal-article"},{"key":"PhysRevB.111.125123Cc29R1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4913837","type":"journal-article"},{"key":"PhysRevB.111.125123Cc30R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.99.195419","type":"journal-article"},{"key":"PhysRevB.111.125123Cc31R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevResearch.2.043127","type":"journal-article"},{"key":"PhysRevB.111.125123Cc32R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.121.266401","type":"journal-article"},{"key":"PhysRevB.111.125123Cc33R1","doi-asserted-by":"publisher","DOI":"10.1088\/2053-1583\/ac15d9","type":"journal-article"},{"key":"PhysRevB.111.125123Cc34R1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.nanolett.4c02750","type":"journal-article"},{"key":"PhysRevB.111.125123Cc35R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2009.07.007","type":"journal-article"},{"key":"PhysRevB.111.125123Cc36R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2016.04.003","type":"journal-article"},{"key":"PhysRevB.111.125123Cc37R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2019.107042","type":"journal-article"},{"key":"PhysRevB.111.125123Cc38R1","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/21\/39\/395502","type":"journal-article"},{"key":"PhysRevB.111.125123Cc39R1","doi-asserted-by":"publisher","DOI":"10.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Supplemental Material at http:\/\/link.aps.org\/supplemental\/10.1103\/PhysRevB.111.125123 for the basis sets produced and used in this work.","type":"other"},{"key":"PhysRevB.111.125123Cc60R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.88.085117","type":"journal-article"},{"key":"PhysRevB.111.125123Cc61R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2018.02.011","type":"journal-article"},{"key":"PhysRevB.111.125123Cc62R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2018.01.012","type":"journal-article"},{"key":"PhysRevB.111.125123Cc63R1","unstructured":"The scalar relativistic oncvpsp version 0.5 pseudopotentials with standard accuracy were used.","type":"other"},{"key":"PhysRevB.111.125123Cc64R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.13.5188","type":"journal-article"},{"key":"PhysRevB.111.125123Cc65R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865","type":"journal-article"},{"key":"PhysRevB.111.125123Cc66R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2012.05.007","type":"journal-article"},{"key":"PhysRevB.111.125123Cc67R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2017.11.002","type":"journal-article"},{"key":"PhysRevB.111.125123Cc68R1","unstructured":"It is possible to include polarization orbitals with more than one radial function such as TZDP and TZTP and so on. Here, we consider only single \u03b6 for the polarization orbitals. Increasing the number of basis functions for the polarization orbitals greatly increases the size of the basis set (five per \u03b6 for 3d and seven per \u03b6 for 4f) and does not yield a significant improvement. It is much more efficient to increase the number of radial functions for the valence orbitals.","type":"other"},{"key":"PhysRevB.111.125123Cc69R1","volume-title":"Numerical Recipes: The Art of Scientific Computing","author":"W.\u00a0H. Press","year":"2007","type":"book"}],"container-title":["Physical Review B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.aps.org\/article\/10.1103\/PhysRevB.111.125123","content-type":"unspecified","content-version":"vor","intended-application":"syndication"},{"URL":"http:\/\/harvest.aps.org\/v2\/journals\/articles\/10.1103\/PhysRevB.111.125123\/fulltext","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T18:47:28Z","timestamp":1790707648000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.aps.org\/doi\/10.1103\/PhysRevB.111.125123"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,3,10]]},"references-count":69,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2025,3]]}},"URL":"https:\/\/doi.org\/10.1103\/physrevb.111.125123","relation":{"has-preprint":[{"id-type":"doi","id":"10.48550\/arXiv.2411.12566","asserted-by":"subject"}]},"ISSN":["2469-9950","2469-9969"],"issn-type":[{"value":"2469-9950","type":"print"},{"value":"2469-9969","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,3,10]]},"assertion":[{"value":"2024-11-19","name":"date_received","label":"Date Received","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"Published by the American Physical Society. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright_statement","label":"Copyright statement","group":{"name":"copyright","label":"copyright"}},{"value":"2025","name":"copyright_year","label":"Copyright year","group":{"name":"copyright","label":"copyright"}},{"value":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/","name":"creative_commons_license","label":"Creative Commons license","group":{"name":"licenses","label":"Licenses"}},{"value":"\u00a92025 The authors","name":"copyright_holder","label":"Copyright holder","group":{"name":"copyright","label":"copyright"}}],"article-number":"125123"}}