{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,25]],"date-time":"2026-03-25T15:22:10Z","timestamp":1774452130404,"version":"3.50.1"},"reference-count":78,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2022,8,24]],"date-time":"2022-08-24T00:00:00Z","timestamp":1661299200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2022,8,24]],"date-time":"2022-08-24T00:00:00Z","timestamp":1661299200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"funder":[{"name":"National Key Research and Development Program of China","award":["2016YFA0200604"],"award-info":[{"award-number":["2016YFA0200604"]}]},{"name":"Anhui Initiative in Quantum Information Technologies","award":["AHY090400"],"award-info":[{"award-number":["AHY090400"]}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21688102"],"award-info":[{"award-number":["21688102"]}],"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":["21803066"],"award-info":[{"award-number":["21803066"]}],"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":["22003061"],"award-info":[{"award-number":["22003061"]}],"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":["22173093"],"award-info":[{"award-number":["22173093"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Chinese Academy of Sciences Pioneer Hundred Talents Program","award":["KJ2340000031"],"award-info":[{"award-number":["KJ2340000031"]}]},{"name":"CAS Project for Young Scientists in Basic Research","award":["YSBR-005"],"award-info":[{"award-number":["YSBR-005"]}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["CCF Trans. HPC"],"published-print":{"date-parts":[[2023,3]]},"DOI":"10.1007\/s42514-022-00120-0","type":"journal-article","created":{"date-parts":[[2022,8,24]],"date-time":"2022-08-24T09:05:47Z","timestamp":1661331947000},"page":"26-42","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["High performance computing for first-principles Kohn-Sham density functional theory towards exascale supercomputers"],"prefix":"10.1007","volume":"5","author":[{"given":"Xinming","family":"Qin","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Junshi","family":"Chen","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zhaolong","family":"Luo","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Lingyun","family":"Wan","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jielan","family":"Li","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shizhe","family":"Jiao","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zhenlin","family":"Zhang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Qingcai","family":"Jiang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9629-2121","authenticated-orcid":false,"given":"Wei","family":"Hu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hong","family":"An","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jinlong","family":"Yang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2022,8,24]]},"reference":[{"issue":"13","key":"120_CR1","doi-asserted-by":"publisher","first-page":"6158","DOI":"10.1063\/1.478522","volume":"110","author":"C Adamo","year":"1999","unstructured":"Adamo, C., Barone, V.: Toward reliable density functional methods without adjustable parameters: the PBE0 model. J. Chem. Phys. 110(13), 6158\u20136170 (1999)","journal-title":"J. Chem. Phys."},{"issue":"18","key":"120_CR2","doi-asserted-by":"publisher","DOI":"10.1063\/5.0004997","volume":"152","author":"E Apra","year":"2020","unstructured":"Apra, E., Bylaska, E.J., De Jong, W.A., Govind, N., Kowalski, K., Straatsma, T.P., Valiev, M., van Dam, H.J., Alexeev, Y., Anchell, J., et al.: Nwchem: Past, present, and future. J. Chem. Phys. 152(18), 184102 (2020)","journal-title":"J. Chem. Phys."},{"issue":"1","key":"120_CR3","doi-asserted-by":"publisher","first-page":"87","DOI":"10.15748\/jasse.1.87","volume":"1","author":"M Arita","year":"2014","unstructured":"Arita, M., Arapan, S., Bowler, D.R., Miyazaki, T.: Large-scale dft simulations with a linear-scaling dft code conquest on k-computer. J. Adv. Simulat. Sci. Eng. 1(1), 87\u201397 (2014)","journal-title":"J. Adv. Simulat. Sci. Eng."},{"issue":"8","key":"120_CR4","doi-asserted-by":"publisher","first-page":"1563","DOI":"10.1016\/j.cpc.2012.02.020","volume":"183","author":"A Asadchev","year":"2012","unstructured":"Asadchev, A., Gordon, M.S.: Mixed-precision evaluation of two-electron integrals by rys quadrature. Comput. Phys. Commun. 183(8), 1563\u20131567 (2012)","journal-title":"Comput. Phys. Commun."},{"key":"120_CR5","doi-asserted-by":"publisher","DOI":"10.1063\/1.4964861","volume":"145","author":"AS Banerjee","year":"2016","unstructured":"Banerjee, A.S., Lin, L., Hu, W., et al.: Chebyshev polynomial filtered subspace iteration in the discontinuous galerkin method for large-scale electronic structure calculations. J. Chem. Phys. 145, 154101 (2016)","journal-title":"J. Chem. Phys."},{"issue":"6","key":"120_CR6","doi-asserted-by":"publisher","first-page":"2930","DOI":"10.1021\/acs.jctc.7b01243","volume":"14","author":"AS Banerjee","year":"2018","unstructured":"Banerjee, A.S., Lin, L., Suryanarayana, P., Yang, C., Pask, J.E.: Two-level chebyshev filter based complementary subspace method: Pushing the envelope of large-scale electronic structure calculations. J. Chem. Theory Comput. 14(6), 2930\u20132946 (2018)","journal-title":"J. Chem. Theory Comput."},{"issue":"6","key":"120_CR7","doi-asserted-by":"publisher","first-page":"3098","DOI":"10.1103\/PhysRevA.38.3098","volume":"38","author":"AD Becke","year":"1988","unstructured":"Becke, A.D.: Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 38(6), 3098 (1988)","journal-title":"Phys. Rev. A"},{"issue":"11","key":"120_CR8","doi-asserted-by":"publisher","first-page":"2175","DOI":"10.1016\/j.cpc.2009.06.022","volume":"180","author":"V Blum","year":"2009","unstructured":"Blum, V., Gehrke, R., Hanke, F., Havu, P., Havu, V., Ren, X., Reuter, K., Scheffler, M.: Ab initio molecular simulations with numeric atom-centered orbitals. Comput. Phys. Commun. 180(11), 2175\u20132196 (2009)","journal-title":"Comput. Phys. Commun."},{"issue":"2","key":"120_CR9","doi-asserted-by":"publisher","first-page":"329","DOI":"10.1016\/j.commatsci.2007.07.019","volume":"42","author":"F Bottin","year":"2008","unstructured":"Bottin, F., Leroux, S., Knyazev, A., Z\u00e9rah, G.: Large-scale ab initio calculations based on three levels of parallelization. Comp. Mater. Sci. 42(2), 329\u2013336 (2008)","journal-title":"Comp. Mater. Sci."},{"issue":"5","key":"120_CR10","doi-asserted-by":"publisher","first-page":"989","DOI":"10.1002\/pssb.200541386","volume":"243","author":"D Bowler","year":"2006","unstructured":"Bowler, D., Choudhury, R., Gillan, M., Miyazaki, T.: Recent progress with large-scale ab initio calculations: the conquest code. Phys. Status. Solidi. B. 243(5), 989\u20131000 (2006)","journal-title":"Phys. Status. Solidi. B."},{"issue":"7","key":"120_CR11","volume":"22","author":"DR Bowler","year":"2010","unstructured":"Bowler, D.R., Miyazaki, T.: Calculations for millions of atoms with density functional theory: linear scaling shows its potential. J. Phys. 22(7), 074207 (2010)","journal-title":"J. Phys."},{"issue":"3","key":"120_CR12","doi-asserted-by":"publisher","DOI":"10.1088\/0034-4885\/75\/3\/036503","volume":"75","author":"DR Bowler","year":"2012","unstructured":"Bowler, D.R., Miyazaki, T.: $$\\cal{O}$$(n) methods in electronic structure calculations. Rep. Prog. Phys 75(3), 036503 (2012)","journal-title":"Rep. Prog. Phys"},{"issue":"4","key":"120_CR13","doi-asserted-by":"publisher","first-page":"170","DOI":"10.1137\/110848244","volume":"34","author":"A Bulu\u00e7","year":"2012","unstructured":"Bulu\u00e7, A., Gilbert, J.R.: Parallel sparse matrix-matrix multiplication and indexing: Implementation and experiments. SIAM. J. Sci. Comput. 34(4), 170\u2013191 (2012)","journal-title":"SIAM. J. Sci. Comput."},{"key":"120_CR14","doi-asserted-by":"publisher","first-page":"10856","DOI":"10.1021\/acs.chemrev.8b00803","volume":"119","author":"Y Cao","year":"2019","unstructured":"Cao, Y., Romero, J., Olson, J.P., Degroote, M., Johnson, P.D., Kieferova, M., Kivlichan, I.D., Menke, T., Peropadre, B., Sawaya, N.P.D., Sim, S., Veis, L., Aspuru-Guzik, A.: Quantum chemistry in the age of quantum computing. Chem. Rev. 119, 10856\u201310915 (2019)","journal-title":"Chem. Rev."},{"issue":"7","key":"120_CR15","doi-asserted-by":"publisher","first-page":"566","DOI":"10.1103\/PhysRevLett.45.566","volume":"45","author":"DM Ceperley","year":"1980","unstructured":"Ceperley, D.M., Alder, B.J.: Ground state of the electron gas by a stochastic method. Phys. Rev. Lett. 45(7), 566 (1980)","journal-title":"Phys. Rev. Lett."},{"key":"120_CR16","doi-asserted-by":"publisher","DOI":"10.1145\/3295500.3357157","volume-title":"Fast, scalable and accurate finite-element based ab initio calculations using mixed precision computing: 46 pflops simulation of a metallic dislocation system","author":"S Das","year":"2019","unstructured":"Das, S., Motamarri, P., Gavini, V., Turcksin, B., Li, Y.W., Leback, B.: Fast, scalable and accurate finite-element based ab initio calculations using mixed precision computing: 46 pflops simulation of a metallic dislocation system. Association for Computing Machinery, New York, NY, USA (2019)"},{"key":"120_CR17","doi-asserted-by":"publisher","first-page":"87","DOI":"10.1016\/0021-9991(75)90065-0","volume":"17","author":"ER Davidson","year":"1975","unstructured":"Davidson, E.R.: The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices. J. Comput. Phys. 17, 87\u201394 (1975)","journal-title":"J. Comput. Phys."},{"issue":"4","key":"120_CR18","doi-asserted-by":"publisher","first-page":"786","DOI":"10.1103\/PhysRev.115.786","volume":"115","author":"H Ehrenreich","year":"1959","unstructured":"Ehrenreich, H., Cohen, M.H.: Self-consistent field approach to the many-electron problem. Phys. Rev. 115(4), 786 (1959)","journal-title":"Phys. Rev."},{"issue":"11","key":"120_CR19","doi-asserted-by":"publisher","first-page":"5029","DOI":"10.1063\/1.478401","volume":"110","author":"M Ernzerhof","year":"1999","unstructured":"Ernzerhof, M., Scuseria, G.E.: Assessment of the perdew\u2013burke\u2013ernzerhof exchange-correlation functional. J. Chem. Phys. 110(11), 5029\u20135036 (1999)","journal-title":"J. Chem. Phys."},{"issue":"7","key":"120_CR20","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s11432-016-5588-7","volume":"59","author":"H Fu","year":"2016","unstructured":"Fu, H., Liao, J., Yang, J., Wang, L., Song, Z., Huang, X., Yang, C., Xue, W., Liu, F., Qiao, F., et al.: The sunway taihulight supercomputer: system and applications. Sci. China Inf. Sci. 59(7), 1\u201316 (2016)","journal-title":"Sci. China Inf. Sci."},{"issue":"46","key":"120_CR22","volume":"29","author":"P Giannozzi","year":"2017","unstructured":"Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Nardelli, M.B., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., et al.: Advanced capabilities for materials modelling with quantum espresso. J. Phys. 29(46), 465901 (2017)","journal-title":"J. Phys."},{"issue":"39","key":"120_CR23","volume":"21","author":"P Giannozzi","year":"2009","unstructured":"Giannozzi, P., Baroni, S., Bonini, N., et al.: QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys. 21(39), 395502 (2009)","journal-title":"J. Phys."},{"key":"120_CR24","doi-asserted-by":"publisher","first-page":"1085","DOI":"10.1103\/RevModPhys.71.1085","volume":"71","author":"S Goedecker","year":"1999","unstructured":"Goedecker, S.: Linear scaling electronic structure methods. Rev. Mod. Phys. 71, 1085\u20131123 (1999)","journal-title":"Rev. Mod. Phys."},{"issue":"12","key":"120_CR25","doi-asserted-by":"publisher","first-page":"2582","DOI":"10.1016\/j.cpc.2009.07.007","volume":"180","author":"X Gonze","year":"2009","unstructured":"Gonze, X., Amadon, B., Anglade, P.-M., Beuken, J.-M., Bottin, F., Boulanger, P., Bruneval, F., Caliste, D., Caracas, R., C\u00f4t\u00e9, M., Deutsch, T., Genovese, L., Ghosez, P., Giantomassi, M., Goedecker, S., Hamann, D.R., Hermet, P., Jollet, F., Jomard, G., Leroux, S., Mancini, M., Mazevet, S., Oliveira, M.J.T., Onida, G., Pouillon, Y., Rangel, T., Rignanese, G.-M., Sangalli, D., Shaltaf, R., Torrent, M., Verstraete, M.J., Zerah, G., Zwanziger, J.W.: Abinit: First-principles approach to material and nanosystem properties. Comput. Phys. Commun. 180(12), 2582\u20132615 (2009)","journal-title":"Comput. Phys. Commun."},{"key":"120_CR26","volume-title":"Large-scale electronic structure calculations of high-z metals on the BlueGene\/L platform","author":"F Gygi","year":"2006","unstructured":"Gygi, F., Draeger, E.W., Schulz, M., de Supinski, B.R., Gunnels, J.A., Austel, V., Sexton, J.C., Franchetti, F., Kral, S., Ueberhuber, C.W., Lorenz, J.: Large-scale electronic structure calculations of high-z metals on the BlueGene\/L platform. Association for Computing Machinery, New York, NY, USA (2006)"},{"key":"120_CR27","volume-title":"First-principles calculations of electron states of a silicon nanowire with 100,000 atoms on the k computer","author":"Y Hasegawa","year":"2011","unstructured":"Hasegawa, Y., Iwata, J.-I., Tsuji, M., Takahashi, D., Oshiyama, A., Minami, K., Boku, T., Shoji, F., Uno, A., Kurokawa, M., Inoue, H., Miyoshi, I., Yokokawa, M.: First-principles calculations of electron states of a silicon nanowire with 100,000 atoms on the k computer. Association for Computing Machinery, New York, NY, USA (2011)"},{"issue":"18","key":"120_CR28","doi-asserted-by":"publisher","first-page":"8207","DOI":"10.1063\/1.1564060","volume":"118","author":"J Heyd","year":"2003","unstructured":"Heyd, J., Scuseria, G.E., Ernzerhof, M.: Hybrid functionals based on a screened coulomb potential. J. Chem. Phys. 118(18), 8207\u20138215 (2003)","journal-title":"J. Chem. Phys."},{"key":"120_CR29","doi-asserted-by":"publisher","first-page":"864","DOI":"10.1103\/PhysRev.136.B864","volume":"136","author":"P Hohenberg","year":"1964","unstructured":"Hohenberg, P., Kohn, W.: Inhomogeneous electron gas. Phys. Rev. 136, 864\u2013871 (1964)","journal-title":"Phys. Rev."},{"issue":"3","key":"120_CR30","doi-asserted-by":"publisher","first-page":"1188","DOI":"10.1021\/acs.jctc.6b01184","volume":"13","author":"W Hu","year":"2017","unstructured":"Hu, W., Lin, L., Banerjee, A.S., et al.: Adaptively compressed exchange operator for large-scale hybrid density functional calculations with applications to the adsorption of water on silicene. J. Chem. Theory Comput. 13(3), 1188\u20131198 (2017)","journal-title":"J. Chem. Theory Comput."},{"issue":"12","key":"120_CR31","doi-asserted-by":"publisher","DOI":"10.1063\/1.4931732","volume":"143","author":"W Hu","year":"2015","unstructured":"Hu, W., Lin, L., Yang, C.: DGDFT: A massively parallel method for large scale density functional theory calculations. J. Chem. Phys. 143(12), 124110 (2015)","journal-title":"J. Chem. Phys."},{"issue":"47","key":"120_CR32","doi-asserted-by":"publisher","first-page":"31397","DOI":"10.1039\/C5CP00333D","volume":"17","author":"W Hu","year":"2015","unstructured":"Hu, W., Lin, L., Yang, C.: Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous galerkin density functional theory. Phys. Chem. Chem. Phys. 17(47), 31397\u201331404 (2015)","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"11","key":"120_CR33","doi-asserted-by":"publisher","first-page":"5420","DOI":"10.1021\/acs.jctc.7b00807","volume":"13","author":"W Hu","year":"2017","unstructured":"Hu, W., Lin, L., Yang, C.: Interpolative separable density fitting decomposition for accelerating hybrid density functional calculations with applications to defects in silicon. J. Chem. Theory Comput. 13(11), 5420\u20135431 (2017)","journal-title":"J. Chem. Theory Comput."},{"key":"120_CR34","doi-asserted-by":"publisher","first-page":"5458","DOI":"10.1021\/acs.jctc.7b00892","volume":"13","author":"W Hu","year":"2017","unstructured":"Hu, W., Lin, L., Yang, C.: Projected commutator diis method for accelerating hybrid functional electronic structure calculations. J. Chem. Theory Comput. 13, 5458\u20135467 (2017)","journal-title":"J. Chem. Theory Comput."},{"issue":"2","key":"120_CR35","doi-asserted-by":"publisher","first-page":"111","DOI":"10.1016\/j.scib.2020.06.025","volume":"66","author":"W Hu","year":"2021","unstructured":"Hu, W., Qin, X., Jiang, Q., Chen, J., An, H., Jia, W., Li, F., Liu, X., Chen, D., Liu, F., et al.: High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLight. Sci. Bull. 66(2), 111\u2013119 (2021)","journal-title":"Sci. Bull."},{"key":"120_CR36","doi-asserted-by":"publisher","first-page":"27","DOI":"10.1016\/j.jnoncrysol.2018.04.011","volume":"492","author":"D Igram","year":"2018","unstructured":"Igram, D., Bhattarai, B., Biswas, P., Drabold, D.A.: Large and realistic models of amorphous silicon. J. Non. Cryst. Solids. 492, 27\u201332 (2018)","journal-title":"J. Non. Cryst. Solids."},{"issue":"1","key":"120_CR37","doi-asserted-by":"publisher","first-page":"9","DOI":"10.1016\/j.cpc.2012.08.002","volume":"184","author":"W Jia","year":"2013","unstructured":"Jia, W., Cao, Z., Wang, L., Fu, J., Chi, X., Gao, W., Wang, L.-W.: The analysis of a plane wave pseudopotential density functional theory code on a gpu machine. Comput. Phys. Commun. 184(1), 9\u201318 (2013)","journal-title":"Comput. Phys. Commun."},{"issue":"2","key":"120_CR38","doi-asserted-by":"publisher","first-page":"517","DOI":"10.1137\/S1064827500366124","volume":"23","author":"AV Knyazev","year":"2001","unstructured":"Knyazev, A.V.: Toward the optimal preconditioned eigensolver: locally optimal block preconditioned conjugate gradient method. SIAM J Sci. Comput. 23(2), 517\u2013541 (2001)","journal-title":"SIAM J Sci. Comput."},{"key":"120_CR39","doi-asserted-by":"publisher","first-page":"3168","DOI":"10.1103\/PhysRevLett.76.3168","volume":"76","author":"W Kohn","year":"1996","unstructured":"Kohn, W.: Density functional and density matrix method scaling linearly with the number of atoms. Phys. Rev. Lett. 76, 3168\u20133171 (1996)","journal-title":"Phys. Rev. Lett."},{"issue":"4A","key":"120_CR40","doi-asserted-by":"publisher","first-page":"1133","DOI":"10.1103\/PhysRev.140.A1133","volume":"140","author":"W Kohn","year":"1965","unstructured":"Kohn, W., Sham, L.J.: Self-consistent equations including exchange and correlation effects. Phys. Rev. 140(4A), 1133 (1965)","journal-title":"Phys. Rev."},{"key":"120_CR41","doi-asserted-by":"publisher","first-page":"558","DOI":"10.1103\/PhysRevB.47.558","volume":"47","author":"G Kresse","year":"1993","unstructured":"Kresse, G., Hafner, J.: Ab initio molecular dynamics for liquid metals. Phys Rev B 47, 558 (1993)","journal-title":"Phys Rev B"},{"issue":"19","key":"120_CR42","doi-asserted-by":"publisher","DOI":"10.1063\/5.0007045","volume":"152","author":"TD K\u00fchne","year":"2020","unstructured":"K\u00fchne, T.D., Iannuzzi, M., Del Ben, M., Rybkin, V.V., Seewald, P., Stein, F., Laino, T., Khaliullin, R.Z., Sch\u00fctt, O., Schiffmann, F., et al.: CP2K: An electronic structure and molecular dynamics software package-quickstep: Efficient and accurate electronic structure calculations. J. Chem. Phys. 152(19), 194103 (2020)","journal-title":"J. Chem. Phys."},{"key":"120_CR43","volume-title":"Applied Analysis","author":"C Lanczos","year":"1988","unstructured":"Lanczos, C.: Applied Analysis. Dover, New York (1988)"},{"issue":"2","key":"120_CR44","doi-asserted-by":"publisher","first-page":"110","DOI":"10.1145\/779359.779361","volume":"29","author":"XS Li","year":"2003","unstructured":"Li, X.S., Demmel, J.W.: Superlu_dist: a scalable distributed-memory sparse direct solver for unsymmetric linear systems. ACM Trans. Math.AD Softw. (TOMS) 29(2), 110\u2013140 (2003)","journal-title":"ACM Trans. Math.AD Softw. (TOMS)"},{"key":"120_CR45","doi-asserted-by":"publisher","first-page":"503","DOI":"10.1016\/j.commatsci.2015.07.004","volume":"112","author":"P Li","year":"2016","unstructured":"Li, P., Liu, X., Chen, M., Lin, P., Ren, X., Lin, L., Yang, C., He, L.: Large-scale ab initio simulations based on systematically improvable atomic basis. Comput. Mater. Sci. 112, 503\u2013517 (2016)","journal-title":"Comput. Mater. Sci."},{"issue":"5","key":"120_CR46","doi-asserted-by":"publisher","first-page":"2242","DOI":"10.1021\/acs.jctc.6b00092","volume":"12","author":"L Lin","year":"2016","unstructured":"Lin, L.: Adaptively compressed exchange operator. J. Chem. Theory Comput. 12(5), 2242\u20132249 (2016)","journal-title":"J. Chem. Theory Comput."},{"issue":"29","key":"120_CR47","volume":"25","author":"L Lin","year":"2013","unstructured":"Lin, L., Chen, M., Yang, C., He, L.: Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion. J. Phys. 25(29), 295501 (2013)","journal-title":"J. Phys."},{"key":"120_CR48","volume":"26","author":"L Lin","year":"2014","unstructured":"Lin, L., Garc\u00eda, A., Huhs, G., et al.: SIESTA-PEXSI: Massively parallel method for efficient and accurate ab initio materials simulation without matrix diagonalization. J. Phys.A 26, 305503 (2014)","journal-title":"J. Phys.A"},{"issue":"30","key":"120_CR49","volume":"26","author":"L Lin","year":"2014","unstructured":"Lin, L., Garc\u00eda, A., Huhs, G., Yang, C.: SIESTA-PEXSI: massively parallel method for efficient and accurateab initiomaterials simulation without matrix diagonalization. J. Phys. 26(30), 305503 (2014)","journal-title":"J. Phys."},{"issue":"4","key":"120_CR50","doi-asserted-by":"publisher","first-page":"2140","DOI":"10.1016\/j.jcp.2011.11.032","volume":"231","author":"L Lin","year":"2012","unstructured":"Lin, L., Lu, J., Ying, L.E.W.: Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation. J. Comput. Phys 231(4), 2140\u20132154 (2012)","journal-title":"J. Comput. Phys"},{"issue":"3","key":"120_CR51","doi-asserted-by":"publisher","first-page":"755","DOI":"10.4310\/CMS.2009.v7.n3.a12","volume":"7","author":"L Lin","year":"2009","unstructured":"Lin, L., Lu, J., Ying, L., Car, R.E.W.: Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems. Comm. Math. Sci 7(3), 755\u2013777 (2009)","journal-title":"Comm. Math. Sci"},{"issue":"1","key":"120_CR52","doi-asserted-by":"publisher","first-page":"222","DOI":"10.1021\/acs.jctc.0c00960","volume":"17","author":"P Lin","year":"2021","unstructured":"Lin, P., Ren, X., He, L.: Efficient hybrid density functional calculations for large periodic systems using numerical atomic orbitals. J. Chem. Theory Comput. 17(1), 222\u2013239 (2021)","journal-title":"J. Chem. Theory Comput."},{"issue":"19","key":"120_CR53","doi-asserted-by":"publisher","first-page":"195419","DOI":"10.1103\/PhysRevB.99.195419","volume":"99","author":"P Lucignano","year":"2019","unstructured":"Lucignano, P., Alf\u00e8, D., Cataudella, V., Ninno, D., Cantele, G.: Crucial role of atomic corrugation on the flat bands and energy gaps of twisted bilayer graphene at the magic angle $$\\theta \\sim 1.{08}^{\\circ }$$. Phys. Rev. B 99(19), 195419 (2019)","journal-title":"Phys. Rev. B"},{"issue":"34","key":"120_CR54","doi-asserted-by":"publisher","first-page":"7545","DOI":"10.1021\/acs.jpca.1c03762","volume":"125","author":"H Ma","year":"2021","unstructured":"Ma, H., Wang, L., Wan, L., Li, J., Qin, X., Liu, J., Hu, W., Lin, L., Yang, C., Yang, J.: Realizing effective cubic-scaling coulomb hole plus screened exchange approximation in periodic systems via interpolative separable density fitting with a plane-wave basis set. J. Phys. Chem. A 125(34), 7545\u20137557 (2021)","journal-title":"J. Phys. Chem. A"},{"issue":"4","key":"120_CR55","doi-asserted-by":"publisher","DOI":"10.1088\/1367-2630\/14\/4\/043002","volume":"14","author":"J Paier","year":"2012","unstructured":"Paier, J., Ren, X., Rinke, P., Scuseria, G.E., Gr\u00fcneis, A., Kresse, G., Scheffler, M.: Assessment of correlation energies based on the random-phase approximation. New J. Phys. 14(4), 043002 (2012)","journal-title":"New J. Phys."},{"issue":"18","key":"120_CR56","doi-asserted-by":"publisher","first-page":"3865","DOI":"10.1103\/PhysRevLett.77.3865","volume":"77","author":"JP Perdew","year":"1996","unstructured":"Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865 (1996)","journal-title":"Phys. Rev. Lett."},{"issue":"1","key":"120_CR57","first-page":"1","volume":"577","author":"JP Perdew","year":"2001","unstructured":"Perdew, J.P., Schmidt, K.: Jacob\u2019s ladder of density functional approximations for the exchange-correlation energy. AIP Conf. Proc. 577(1), 1\u201320 (2001)","journal-title":"AIP Conf. Proc."},{"issue":"10","key":"120_CR58","doi-asserted-by":"publisher","first-page":"647","DOI":"10.1002\/qua.24837","volume":"115","author":"X Qin","year":"2015","unstructured":"Qin, X., Shang, H., Xiang, H., Li, Z., Yang, J.: HONPAS: A linear scaling open-source solution for large system simulations. Int. J. Quantum. Chem. 115(10), 647\u2013655 (2015)","journal-title":"Int. J. Quantum. Chem."},{"issue":"19","key":"120_CR59","doi-asserted-by":"publisher","DOI":"10.1063\/5.0004792","volume":"152","author":"LE Ratcliff","year":"2020","unstructured":"Ratcliff, L.E., Dawson, W., Fisicaro, G., Caliste, D., Mohr, S., Degomme, A., Videau, B., Cristiglio, V., Stella, M., D\u2019Alessandro, M., et al.: Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations. J. Chem. Phys. 152(19), 194110 (2020)","journal-title":"J. Chem. Phys."},{"issue":"3","key":"120_CR60","doi-asserted-by":"publisher","DOI":"10.1063\/1.3610379","volume":"135","author":"H Shang","year":"2011","unstructured":"Shang, H., Li, Z., Yang, J.: Implementation of screened hybrid density functional for periodic systems with numerical atomic orbitals: Basis function fitting and integral screening. J. Chem. Phys. 135(3), 034110 (2011)","journal-title":"J. Chem. Phys."},{"key":"120_CR61","doi-asserted-by":"crossref","unstructured":"Shang, H., Li, F., Zhang, Y., Zhang, L., Fu, Y., Gao, Y., Wu, Y., Duan, X., Lin, R., Liu,X., Liu, Y., Chen, D.: Extreme-scale ab initio quantum raman spectra simulations on the leadership HPC system in China. Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, 2021.","DOI":"10.1145\/3458817.3487402"},{"key":"120_CR62","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2020.107204","volume":"254","author":"H Shang","year":"2020","unstructured":"Shang, H., Xu, L., Wu, B., Qin, X., Zhang, Y., Yang, J.: The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package. Comput. Phys. Commun. 254, 107204 (2020)","journal-title":"Comput. Phys. Commun."},{"issue":"11","key":"120_CR63","doi-asserted-by":"publisher","first-page":"2745","DOI":"10.1088\/0953-8984\/14\/11\/302","volume":"14","author":"JM Soler","year":"2002","unstructured":"Soler, J.M., Artacho, E., Gale, J.D., Garc\u00eda, A., Junquera, J., Ordej\u00f3n, P., S\u00e1nchez-Portal, D.: The SIESTA method for ab initio order-N materials simulation. J. Phys. Condens. Matter. 14(11), 2745 (2002)","journal-title":"J. Phys. Condens. Matter."},{"issue":"45","key":"120_CR64","doi-asserted-by":"publisher","first-page":"11623","DOI":"10.1021\/j100096a001","volume":"98","author":"PJ Stephens","year":"1994","unstructured":"Stephens, P.J., Devlin, F.J., Chabalowski, C.F., Frisch, M.J.: Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J. Phys. Chem. 98(45), 11623\u201311627 (1994)","journal-title":"J. Phys. Chem."},{"key":"120_CR65","unstructured":"Strohmaier, E., Dongarra, J., Simon, H., Meuer, M., Meuer, H.: Top500 list. https:\/\/www.top500.org (2021)"},{"issue":"3","key":"120_CR66","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.115.036402","volume":"115","author":"J Sun","year":"2015","unstructured":"Sun, J., Ruzsinszky, A., Perdew, J.P.: Strongly constrained and appropriately normed semilocal density functional. Phys. Rev. Lett. 115(3), 036402 (2015)","journal-title":"Phys. Rev. Lett."},{"issue":"14","key":"120_CR67","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.91.146401","volume":"91","author":"J Tao","year":"2003","unstructured":"Tao, J., Perdew, J.P., Staroverov, V.N., Scuseria, G.E.: Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids. Phys. Rev. Lett. 91(14), 146401 (2003)","journal-title":"Phys. Rev. Lett."},{"issue":"3","key":"120_CR68","doi-asserted-by":"publisher","DOI":"10.1063\/5.0052105","volume":"155","author":"Y Tian","year":"2021","unstructured":"Tian, Y., Suo, B., Ma, Y., Jin, Z.: Optimizing two-electron repulsion integral calculations with McMurchie-Davidson method on graphic processing unit. J. Chem. Phys. 155(3), 034112 (2021)","journal-title":"J. Chem. Phys."},{"issue":"4","key":"120_CR69","doi-asserted-by":"publisher","first-page":"980","DOI":"10.1016\/j.cpc.2012.01.002","volume":"183","author":"E Tsuchida","year":"2012","unstructured":"Tsuchida, E., Choe, Y.-K.: Iterative diagonalization of symmetric matrices in mixed precision and its application to electronic structure calculations. Comput. Phys. Commun. 183(4), 980\u2013985 (2012)","journal-title":"Comput. Phys. Commun."},{"key":"120_CR70","unstructured":"Valeev, E.F.: Libint: A library for the evaluation of molecular integrals of many-body operators over Gaussian functions. http:\/\/libint.valeyev.net\/. version 2.7.1 (2021)"},{"issue":"10","key":"120_CR71","doi-asserted-by":"publisher","first-page":"3565","DOI":"10.1021\/ct200897x","volume":"8","author":"J VandeVondele","year":"2012","unstructured":"VandeVondele, J., Bor\u0161tnik, U., Hutter, J.: Linear scaling self-consistent field calculations with millions of atoms in the condensed phase. J. Chem. Theory Comput. 8(10), 3565\u20133573 (2012)","journal-title":"J. Chem. Theory Comput."},{"issue":"1","key":"120_CR72","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1016\/j.jcp.2015.02.030","volume":"290","author":"E Vecharynski","year":"2015","unstructured":"Vecharynski, E., Yang, C., Pask, J.E.: A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix. J. Comput. Phys. 290(1), 73\u201389 (2015)","journal-title":"J. Comput. Phys."},{"issue":"20","key":"120_CR73","doi-asserted-by":"publisher","DOI":"10.1063\/5.0030493","volume":"153","author":"J Vinson","year":"2020","unstructured":"Vinson, J.: Faster exact exchange in periodic systems using single-precision arithmetic. J. Chem. Phys. 153(20), 204106 (2020)","journal-title":"J. Chem. Phys."},{"key":"120_CR74","doi-asserted-by":"publisher","DOI":"10.1088\/2516-1075\/abfd1f","volume":"3","author":"L Wan","year":"2021","unstructured":"Wan, L., Liu, X., Liu, J., Qin, X., Hu, W., Yang, J.: Hybrid mpi and openmp parallel implementation of large-scale linear-response time-dependent density functional theory with plane-wave basis set. Electron. Struct. 3, 024004 (2021)","journal-title":"Electron. Struct."},{"issue":"4","key":"120_CR75","doi-asserted-by":"publisher","first-page":"604","DOI":"10.1093\/nsr\/nwu060","volume":"1","author":"L Wang","year":"2014","unstructured":"Wang, L.: Divide-and-conquer quantum mechanical material simulations with exascale supercomputers. Natl. Sci. Rev. 1(4), 604\u2013617 (2014)","journal-title":"Natl. Sci. Rev."},{"key":"120_CR76","doi-asserted-by":"publisher","DOI":"10.1109\/SC.2008.5218327","volume-title":"Linearly scaling 3D fragment method for large-scale electronic structure calculations","author":"L-W Wang","year":"2008","unstructured":"Wang, L.-W., Lee, B., Shan, H., Zhao, Z., Meza, J., Strohmaier, E., Bailey, D.H.: Linearly scaling 3D fragment method for large-scale electronic structure calculations. IEEE Press, New York, NY, USA (2008)"},{"key":"120_CR77","doi-asserted-by":"publisher","first-page":"1438","DOI":"10.1103\/PhysRevLett.66.1438","volume":"66","author":"W Yang","year":"1991","unstructured":"Yang, W.: Direct calculation of electron density in density-functional theory. Phys. Rev. Lett. 66, 1438\u20131441 (1991)","journal-title":"Phys. Rev. Lett."},{"key":"120_CR78","doi-asserted-by":"publisher","first-page":"426","DOI":"10.1016\/j.jcp.2016.12.052","volume":"335","author":"G Zhang","year":"2017","unstructured":"Zhang, G., Lin, L., Hu, W., et al.: Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations. J. Comput. Phys. 335, 426\u2013443 (2017)","journal-title":"J. Comput. Phys."},{"key":"120_CR79","doi-asserted-by":"publisher","first-page":"172","DOI":"10.1016\/j.jcp.2006.03.017","volume":"219","author":"Y Zhou","year":"2006","unstructured":"Zhou, Y., Saad, Y., Tiago, M.L., et al.: Self-consistent-field calculations using chebyshev-filtered subspace iteration. J. Comput. Phys. 219, 172\u2013184 (2006)","journal-title":"J. Comput. Phys."}],"container-title":["CCF Transactions on High Performance Computing"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s42514-022-00120-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s42514-022-00120-0\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s42514-022-00120-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,26]],"date-time":"2023-03-26T21:39:52Z","timestamp":1679866792000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s42514-022-00120-0"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,8,24]]},"references-count":78,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2023,3]]}},"alternative-id":["120"],"URL":"https:\/\/doi.org\/10.1007\/s42514-022-00120-0","relation":{},"ISSN":["2524-4922","2524-4930"],"issn-type":[{"value":"2524-4922","type":"print"},{"value":"2524-4930","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,8,24]]},"assertion":[{"value":"8 November 2021","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"1 July 2022","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"24 August 2022","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}}]}}