{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,25]],"date-time":"2026-07-25T04:13:00Z","timestamp":1784952780927,"version":"3.55.0"},"reference-count":84,"publisher":"AIP Publishing","issue":"23","funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["12134012"],"award-info":[{"award-number":["12134012"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["11874335"],"award-info":[{"award-number":["11874335"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21873005"],"award-info":[{"award-number":["21873005"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"strategic Priority Research Program of Chinese Academy of Sciences","award":["XDPB25"],"award-info":[{"award-number":["XDPB25"]}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2022,6,21]]},"abstract":"<jats:p>We present a formulation and implementation of the density functional theory (DFT)+U method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure calculations but also provides access to atomic forces and cell stresses, hence allowing for full structure relaxations of periodic systems. Furthermore, our implementation allows one to deal with non-collinear spin texture, with the spin\u2013orbit coupling (SOC) effect treated self-consistently. The key aspect behind our implementation is a suitable definition of the correlated subspace when multiple atomic orbitals with the same angular momentum are used, and this is addressed via the \u201cMulliken charge projector\u201d constructed in terms of the first (most localized) atomic orbital within the d\/f angular momentum channel. The important Hubbard U and Hund J parameters can be estimated from a screened Coulomb potential of the Yukawa type, with the screening parameter either chosen semi-empirically or determined from the Thomas\u2013Fermi screening model. Benchmark calculations are performed for four late transition metal monoxide bulk systems, i.e., MnO, FeO, CoO, and NiO, and for the 5d-electron compounds IrO2. For the former type of systems, we check the performance of our DFT+U implementation for calculating bandgaps, magnetic moments, electronic band structures, as well as forces and stresses; for the latter, the efficacy of our DFT+U+SOC implementation is assessed. Systematic comparisons with available experimental results, especially with the results from other implementation schemes, are carried out, which demonstrate the validity of our NAO-based DFT+U formalism and implementation.<\/jats:p>","DOI":"10.1063\/5.0090122","type":"journal-article","created":{"date-parts":[[2022,5,26]],"date-time":"2022-05-26T20:04:31Z","timestamp":1653595471000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":12,"title":["DFT+<i>U<\/i> within the framework of linear combination of numerical atomic orbitals"],"prefix":"10.1063","volume":"156","author":[{"given":"Xin","family":"Qu","sequence":"first","affiliation":[{"name":"Rocket Force University of Engineering 1 , Xi\u2019an, 710025, Shaanxi, China"},{"name":"CAS Key Laboratory of Quantum Information, University of Science and Technology of China 2 , Hefei, 230026, Anhui, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Peng","family":"Xu","sequence":"additional","affiliation":[{"name":"Rocket Force University of Engineering 1 , Xi\u2019an, 710025, Shaanxi, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3187-2023","authenticated-orcid":false,"given":"Hong","family":"Jiang","sequence":"additional","affiliation":[{"name":"Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University 3 , Beijing 100871, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2050-134X","authenticated-orcid":false,"given":"Lixin","family":"He","sequence":"additional","affiliation":[{"name":"CAS Key Laboratory of Quantum Information, University of Science and Technology of China 2 , Hefei, 230026, Anhui, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3360-2281","authenticated-orcid":false,"given":"Xinguo","family":"Ren","sequence":"additional","affiliation":[{"name":"Institute of Physics, Chinese Academy of Sciences 4 , Beijing 100190, China"},{"name":"Songshan Lake Materials Laboratory 5 , Dongguan 523808, Guangdong, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2022,6,15]]},"reference":[{"key":"2023081005004951900_c1","doi-asserted-by":"publisher","first-page":"B864","DOI":"10.1103\/physrev.136.b864","article-title":"Inhomogeneous electron gas","volume":"136","year":"1964","journal-title":"Phys. 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