000907195 001__ 907195
000907195 005__ 20230522125349.0
000907195 0247_ $$2doi$$a10.3389/fmats.2022.851458
000907195 0247_ $$2Handle$$a2128/31031
000907195 0247_ $$2altmetric$$aaltmetric:125081348
000907195 0247_ $$2WOS$$aWOS:000779181100001
000907195 037__ $$aFZJ-2022-01883
000907195 082__ $$a620
000907195 1001_ $$0P:(DE-Juel1)172666$$aRedies, Matthias$$b0
000907195 245__ $$aFast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets
000907195 260__ $$aLausanne$$bFrontiers Media$$c2022
000907195 3367_ $$2DRIVER$$aarticle
000907195 3367_ $$2DataCite$$aOutput Types/Journal article
000907195 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1649849325_25495
000907195 3367_ $$2BibTeX$$aARTICLE
000907195 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000907195 3367_ $$00$$2EndNote$$aJournal Article
000907195 520__ $$aVirtual materials design requires not only the simulation of a huge number of systems, but also of systems with ever larger sizes and through increasingly accurate models of the electronic structure. These can be provided by density functional theory (DFT) using not only simple local approximations to the unknown exchange and correlation functional, but also more complex approaches such as hybrid functionals, which include some part of Hartree–Fock exact exchange. While hybrid functionals allow many properties such as lattice constants, bond lengths, magnetic moments and band gaps, to be calculated with improved accuracy, they require the calculation of a nonlocal potential, resulting in high computational costs, that scale rapidly with the system size. This limits their wide application. Here, we present a new highly-scalable implementation of the nonlocal Hartree-Fock-type potential into FLEUR—an all-electron electronic structure code that implements the full-potential linearized augmented plane-wave (FLAPW) method. This implementation enables the use of hybrid functionals for systems with several hundred atoms. By porting this algorithm to GPU accelerators, we can leverage future exascale supercomputers which we demonstrate by reporting scaling results for up to 64 GPUs and up to 12,000 CPU cores for a single k-point. As proof of principle, we apply the algorithm to large and complex iron garnet materials (YIG, GdIG, TmIG) that are used in several spintronic applications.
000907195 536__ $$0G:(DE-HGF)POF4-5211$$a5211 - Topological Matter (POF4-521)$$cPOF4-521$$fPOF IV$$x0
000907195 588__ $$aDataset connected to CrossRef, Journals: juser.fz-juelich.de
000907195 7001_ $$0P:(DE-Juel1)141860$$aMichalicek, Gregor$$b1$$ufzj
000907195 7001_ $$0P:(DE-Juel1)157840$$aBouaziz, Juba$$b2$$ufzj
000907195 7001_ $$0P:(DE-HGF)0$$aTerboven, Christian$$b3
000907195 7001_ $$0P:(DE-Juel1)159301$$aMüller, Matthias$$b4
000907195 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b5$$ufzj
000907195 7001_ $$0P:(DE-Juel1)131042$$aWortmann, Daniel$$b6$$eCorresponding author$$ufzj
000907195 773__ $$0PERI:(DE-600)2759394-0$$a10.3389/fmats.2022.851458$$gVol. 9, p. 851458$$p851458$$tFrontiers in Materials$$v9$$x2296-8016$$y2022
000907195 8564_ $$uhttps://juser.fz-juelich.de/record/907195/files/fmats-09-851458.pdf$$yOpenAccess
000907195 8767_ $$d2022-12-27$$eAPC$$jDeposit$$z2507,50 USD
000907195 909CO $$ooai:juser.fz-juelich.de:907195$$pdnbdelivery$$popenCost$$pVDB$$pdriver$$pOpenAPC$$popen_access$$popenaire
000907195 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)141860$$aForschungszentrum Jülich$$b1$$kFZJ
000907195 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)157840$$aForschungszentrum Jülich$$b2$$kFZJ
000907195 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)130548$$aForschungszentrum Jülich$$b5$$kFZJ
000907195 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)131042$$aForschungszentrum Jülich$$b6$$kFZJ
000907195 9131_ $$0G:(DE-HGF)POF4-521$$1G:(DE-HGF)POF4-520$$2G:(DE-HGF)POF4-500$$3G:(DE-HGF)POF4$$4G:(DE-HGF)POF$$9G:(DE-HGF)POF4-5211$$aDE-HGF$$bKey Technologies$$lNatural, Artificial and Cognitive Information Processing$$vQuantum Materials$$x0
000907195 9141_ $$y2022
000907195 915__ $$0StatID:(DE-HGF)0160$$2StatID$$aDBCoverage$$bEssential Science Indicators$$d2021-01-29
000907195 915__ $$0LIC:(DE-HGF)CCBY4$$2HGFVOC$$aCreative Commons Attribution CC BY 4.0
000907195 915__ $$0StatID:(DE-HGF)0113$$2StatID$$aWoS$$bScience Citation Index Expanded$$d2021-01-29
000907195 915__ $$0StatID:(DE-HGF)0700$$2StatID$$aFees$$d2021-01-29
000907195 915__ $$0StatID:(DE-HGF)0510$$2StatID$$aOpenAccess
000907195 915__ $$0StatID:(DE-HGF)0561$$2StatID$$aArticle Processing Charges$$d2021-01-29
000907195 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR$$bFRONT MATER : 2021$$d2022-11-26
000907195 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS$$d2022-11-26
000907195 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline$$d2022-11-26
000907195 915__ $$0StatID:(DE-HGF)0501$$2StatID$$aDBCoverage$$bDOAJ Seal$$d2022-09-21T05:39:59Z
000907195 915__ $$0StatID:(DE-HGF)0500$$2StatID$$aDBCoverage$$bDOAJ$$d2022-09-21T05:39:59Z
000907195 915__ $$0StatID:(DE-HGF)0030$$2StatID$$aPeer Review$$bDOAJ : Blind peer review$$d2022-09-21T05:39:59Z
000907195 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bClarivate Analytics Master Journal List$$d2022-11-26
000907195 915__ $$0StatID:(DE-HGF)1160$$2StatID$$aDBCoverage$$bCurrent Contents - Engineering, Computing and Technology$$d2022-11-26
000907195 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection$$d2022-11-26
000907195 915__ $$0StatID:(DE-HGF)1150$$2StatID$$aDBCoverage$$bCurrent Contents - Physical, Chemical and Earth Sciences$$d2022-11-26
000907195 915__ $$0StatID:(DE-HGF)9900$$2StatID$$aIF < 5$$d2022-11-26
000907195 915pc $$0PC:(DE-HGF)0001$$2APC$$aLocal Funding
000907195 915pc $$0PC:(DE-HGF)0002$$2APC$$aDFG OA Publikationskosten
000907195 915pc $$0PC:(DE-HGF)0003$$2APC$$aDOAJ Journal
000907195 9201_ $$0I:(DE-Juel1)IAS-1-20090406$$kIAS-1$$lQuanten-Theorie der Materialien$$x0
000907195 9201_ $$0I:(DE-Juel1)PGI-1-20110106$$kPGI-1$$lQuanten-Theorie der Materialien$$x1
000907195 9201_ $$0I:(DE-82)080009_20140620$$kJARA-FIT$$lJARA-FIT$$x2
000907195 9201_ $$0I:(DE-82)080012_20140620$$kJARA-HPC$$lJARA - HPC$$x3
000907195 9801_ $$aFullTexts
000907195 980__ $$ajournal
000907195 980__ $$aVDB
000907195 980__ $$aUNRESTRICTED
000907195 980__ $$aI:(DE-Juel1)IAS-1-20090406
000907195 980__ $$aI:(DE-Juel1)PGI-1-20110106
000907195 980__ $$aI:(DE-82)080009_20140620
000907195 980__ $$aI:(DE-82)080012_20140620
000907195 980__ $$aAPC