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- [41] Reproducibility in density functional theory calculations of solidsSCIENCE, 2016, 351 (6280)Lejaeghere, Kurt论文数: 0 引用数: 0 h-index: 0机构: Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, Belgium Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumBihlmayer, Gustav论文数: 0 引用数: 0 h-index: 0机构: Forschungszentrum Julich, Peter Grunberg Inst, D-52425 Julich, Germany Forschungszentrum Julich, Inst Adv Simulat, D-52425 Julich, Germany Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumBjoerkman, Torbjoern论文数: 0 引用数: 0 h-index: 0机构: Abo Akad Univ, Dept Phys, FI-20500 Turku, Finland Aalto Univ, Sch Sci, Ctr Excellence Computat Nanosci, POB 11100, FI-00076 Aalto, Finland Aalto Univ, Sch Sci, Dept Appl Phys, POB 11100, FI-00076 Aalto, Finland Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumBlaha, Peter论文数: 0 引用数: 0 h-index: 0机构: Vienna Univ Technol, Inst Mat Chem, Getreidemarkt 9-165-TC, A-1060 Vienna, Austria Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumBluegel, Stefan论文数: 0 引用数: 0 h-index: 0机构: Forschungszentrum Julich, Peter Grunberg Inst, D-52425 Julich, Germany Forschungszentrum Julich, Inst Adv Simulat, D-52425 Julich, Germany Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumBlum, Volker论文数: 0 引用数: 0 h-index: 0机构: Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, Belgium论文数: 引用数: h-index:机构:Castelli, Ivano E.论文数: 0 引用数: 0 h-index: 0机构: Ecole Polytech Fed Lausanne, Theory & Simulat Mat THEOS, CH-1015 Lausanne, Switzerland Ecole Polytech Fed Lausanne, Natl Ctr Computat Design & Discovery Novel Mat MA, CH-1015 Lausanne, Switzerland Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumClark, Stewart J.论文数: 0 引用数: 0 h-index: 0机构: Univ Durham, Dept Phys, South Rd, Durham DH1 3LE, England Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumDal Corso, Andrea论文数: 0 引用数: 0 h-index: 0机构: SISSA, Via Bonomea 265, I-34136 Trieste, Italy Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, Belgiumde Gironcoli, Stefano论文数: 0 引用数: 0 h-index: 0机构: SISSA, Via Bonomea 265, I-34136 Trieste, Italy Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, Belgium论文数: 引用数: h-index:机构:Dewhurst, John Kay论文数: 0 引用数: 0 h-index: 0机构: Max Planck Inst Mikrostrukturphys, Weinberg 2, D-06120 Halle, Germany Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumDi Marco, Igor论文数: 0 引用数: 0 h-index: 0机构: Uppsala Univ, Div Mat Theory, Dept Phys & Astron, POB 516, SE-75120 Uppsala, Sweden Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumDraxl, Claudia论文数: 0 引用数: 0 h-index: 0机构: Humboldt Univ, Inst Phys, Windkanal 6, D-12489 Berlin, Germany Humboldt Univ, IRIS, Windkanal 6, D-12489 Berlin, Germany Max Planck Gesell, Fritz Haber Inst, Faradayweg 4-6, D-14195 Berlin, Germany Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumDulak, Marcin论文数: 0 引用数: 0 h-index: 0机构: Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Design, DK-2800 Lyngby, Denmark Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumEriksson, Olle论文数: 0 引用数: 0 h-index: 0机构: Uppsala Univ, Div Mat Theory, Dept Phys & Astron, POB 516, SE-75120 Uppsala, Sweden Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumFlores-Livas, Jose A.论文数: 0 引用数: 0 h-index: 0机构: Max Planck Inst Mikrostrukturphys, Weinberg 2, D-06120 Halle, Germany Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumGarrity, Kevin F.论文数: 0 引用数: 0 h-index: 0机构: NIST, Mat Measurement Lab, 100 Bur Dr,Stop 8553, Gaithersburg, MD 20899 USA Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, Belgium论文数: 引用数: h-index:机构:Giannozzi, Paolo论文数: 0 引用数: 0 h-index: 0机构: Univ Udine, Dept Math Comp Sci & Phys, Via Sci 206, I-33100 Udine, Italy Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumGiantomassi, Matteo论文数: 0 引用数: 0 h-index: 0机构: Catholic Univ Louvain, Inst Condensed Matter & Nanosci Nanoscop, Chemin Etoiles 8, BE-1348 Louvain, Belgium Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, Belgium论文数: 引用数: h-index:机构:Gonze, Xavier论文数: 0 引用数: 0 h-index: 0机构: Catholic Univ Louvain, Inst Condensed Matter & Nanosci Nanoscop, Chemin Etoiles 8, BE-1348 Louvain, Belgium Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumGranaes, Oscar论文数: 0 引用数: 0 h-index: 0机构: Univ Udine, Dept Math Comp Sci & Phys, Via Sci 206, I-33100 Udine, Italy Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumGross, E. K. U.论文数: 0 引用数: 0 h-index: 0机构: Max Planck Inst Mikrostrukturphys, Weinberg 2, D-06120 Halle, Germany Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumGulans, Andris论文数: 0 引用数: 0 h-index: 0机构: Humboldt Univ, Inst Phys, Windkanal 6, D-12489 Berlin, Germany Humboldt Univ, IRIS, Windkanal 6, D-12489 Berlin, Germany Max Planck Gesell, Fritz Haber Inst, Faradayweg 4-6, D-14195 Berlin, Germany Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumGygi, Francois论文数: 0 引用数: 0 h-index: 0机构: Univ Calif Davis, Dept Comp Sci, Davis, CA 95616 USA Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumHamann, D. R.论文数: 0 引用数: 0 h-index: 0机构: Rutgers State Univ, Dept Phys, Piscataway, NJ 08854 USA Mat Sim Res, POB 742, Murray Hill, NJ 07974 USA Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumHasnip, Phil J.论文数: 0 引用数: 0 h-index: 0机构: Univ York, Dept Phys, York YO10 5DD, N Yorkshire, England Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumHolzwarth, N. A. W.论文数: 0 引用数: 0 h-index: 0机构: Wake Forest Univ, Dept Phys, Winston Salem, NC 27109 USA Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, Belgium论文数: 引用数: h-index:机构:Jochym, Dominik B.论文数: 0 引用数: 0 h-index: 0机构: Rutherford Appleton Lab, Sci & Technol Facil Council, Sci Comp Dept, Didcot OX11 0QX, Oxon, England Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumJollet, Francois论文数: 0 引用数: 0 h-index: 0机构: DIF, DAM, CEA, F-91297 Arpajon, France Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumJones, Daniel论文数: 0 引用数: 0 h-index: 0机构: Univ Oxford, Dept Mat, 16 Parks Rd, Oxford OX1 3PH, England Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, Belgium论文数: 引用数: h-index:机构:Koepernik, Klaus论文数: 0 引用数: 0 h-index: 0机构: Leibniz Inst Festkorper & Werkstoffforsch IFW Dre, POB 270 116, D-01171 Dresden, Germany Tech Univ Dresden, Dresden Ctr Computat Mat Sci DCMS, D-01069 Dresden, Germany Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumKuecuekbenli, Emine论文数: 0 引用数: 0 h-index: 0机构: Ecole Polytech Fed Lausanne, Theory & Simulat Mat THEOS, CH-1015 Lausanne, Switzerland Ecole Polytech Fed Lausanne, Natl Ctr Computat Design & Discovery Novel Mat MA, CH-1015 Lausanne, Switzerland SISSA, Via Bonomea 265, I-34136 Trieste, Italy Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumKvashnin, Yaroslav O.论文数: 0 引用数: 0 h-index: 0机构: Uppsala Univ, Div Mat Theory, Dept Phys & Astron, POB 516, SE-75120 Uppsala, Sweden Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumLocht, Inka L. M.论文数: 0 引用数: 0 h-index: 0机构: Uppsala Univ, Div Mat Theory, Dept Phys & Astron, POB 516, SE-75120 Uppsala, Sweden Radboud Univ Nijmegen, Inst Mol & Mat, Heyendaalseweg 135, NL-6525 AJ Nijmegen, Netherlands Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumLubeck, Sven论文数: 0 引用数: 0 h-index: 0机构: Humboldt Univ, Inst Phys, Windkanal 6, D-12489 Berlin, Germany Humboldt Univ, IRIS, Windkanal 6, D-12489 Berlin, Germany Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumMarsman, Martijn论文数: 0 引用数: 0 h-index: 0机构: Univ Vienna, Fac Phys, Sensengasse 8-12, A-1090 Vienna, Austria Univ Vienna, Ctr Computat Mat Sci, Sensengasse 8-12, A-1090 Vienna, Austria Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumMarzari, Nicola论文数: 0 引用数: 0 h-index: 0机构: Ecole Polytech Fed Lausanne, Theory & Simulat Mat THEOS, CH-1015 Lausanne, Switzerland Ecole Polytech Fed Lausanne, Natl Ctr Computat Design & Discovery Novel Mat MA, CH-1015 Lausanne, Switzerland Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumNitzsche, Ulrike论文数: 0 引用数: 0 h-index: 0机构: Leibniz Inst Festkorper & Werkstoffforsch IFW Dre, POB 270 116, D-01171 Dresden, Germany Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumNordstrom, Lars论文数: 0 引用数: 0 h-index: 0机构: Uppsala Univ, Div Mat Theory, Dept Phys & Astron, POB 516, SE-75120 Uppsala, Sweden Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumOzaki, Taisuke论文数: 0 引用数: 0 h-index: 0机构: Univ Tokyo, Inst Solid State Phys, Kashiwa, Chiba 2778581, Japan Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumPaulatto, Lorenzo论文数: 0 引用数: 0 h-index: 0机构: Univ Paris 06, IMPMC, CNRS, UMR 7590,Museum Natl Hist Nat,IRD,Unite Rech 206, 4 Pl Jussieu, F-75005 Paris, France Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumPickard, Chris J.论文数: 0 引用数: 0 h-index: 0机构: Univ Cambridge, Dept Mat Sci & Met, 27 Charles Babbage Rd, Cambridge CB3 0FS, England Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumPoelmans, Ward论文数: 0 引用数: 0 h-index: 0机构: Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, Belgium Univ Ghent, High Performance Comp Unit, Krijgslaan 281 S9, BE-9000 Ghent, Belgium Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, BelgiumProbert, Matt I. J.论文数: 0 引用数: 0 h-index: 0机构: Univ York, Dept Phys, York YO10 5DD, N Yorkshire, England Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, Belgium
- [42] Density functional theory calculations for mercury fulminateJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 712 (1-3): : 139 - 142Türker, L论文数: 0 引用数: 0 h-index: 0机构: Middle E Tech Univ, Dept Phys, TR-06531 Ankara, TurkeyErkoç, S论文数: 0 引用数: 0 h-index: 0机构: Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey
- [43] The Elephant in the Room of Density Functional Theory CalculationsJOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2017, 8 (07): : 1449 - 1457论文数: 引用数: h-index:机构:论文数: 引用数: h-index:机构:Flores-Livas, Jose A.论文数: 0 引用数: 0 h-index: 0机构: Univ Basel, Dept Phys, Klingelbergstr 82, CH-4056 Basel, Switzerland UiT Arctic Univ Norway, Dept Chem, Ctr Theoret & Computat Chem, N-9037 Tromso, NorwayHuhn, William论文数: 0 引用数: 0 h-index: 0机构: Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA UiT Arctic Univ Norway, Dept Chem, Ctr Theoret & Computat Chem, N-9037 Tromso, NorwayBlum, Volker论文数: 0 引用数: 0 h-index: 0机构: Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA UiT Arctic Univ Norway, Dept Chem, Ctr Theoret & Computat Chem, N-9037 Tromso, Norway论文数: 引用数: h-index:机构:Frediani, Luca论文数: 0 引用数: 0 h-index: 0机构: UiT Arctic Univ Norway, Dept Chem, Ctr Theoret & Computat Chem, N-9037 Tromso, Norway UiT Arctic Univ Norway, Dept Chem, Ctr Theoret & Computat Chem, N-9037 Tromso, Norway
- [44] Density Functional Theory (DFT) Calculations and CatalysisCATALYSTS, 2021, 11 (04)Lee, Yong-Kul论文数: 0 引用数: 0 h-index: 0机构: Dankook Univ, Dept Chem Engn, Lab Adv Catalysis Energy & Environm, 126 Jukjeondong, Yongin 448701, South Korea Dankook Univ, Dept Chem Engn, Lab Adv Catalysis Energy & Environm, 126 Jukjeondong, Yongin 448701, South Korea
- [45] Microhartree precision in density functional theory calculationsPHYSICAL REVIEW B, 2018, 97 (16)Gulans, Andris论文数: 0 引用数: 0 h-index: 0机构: Humboldt Univ, Dept Phys, IRIS Adlershof, Zum Grossen Windkanal 6, D-12489 Berlin, Germany Humboldt Univ, Dept Phys, IRIS Adlershof, Zum Grossen Windkanal 6, D-12489 Berlin, GermanyKozhevnikov, Anton论文数: 0 引用数: 0 h-index: 0机构: Swiss Natl Supercomp Ctr, Lugano, Switzerland Humboldt Univ, Dept Phys, IRIS Adlershof, Zum Grossen Windkanal 6, D-12489 Berlin, GermanyDraxl, Claudia论文数: 0 引用数: 0 h-index: 0机构: Humboldt Univ, Dept Phys, IRIS Adlershof, Zum Grossen Windkanal 6, D-12489 Berlin, Germany Humboldt Univ, Dept Phys, IRIS Adlershof, Zum Grossen Windkanal 6, D-12489 Berlin, Germany
- [46] Density Functional Theory Calculations on Polyacene MoleculesADVANCED SCIENCE LETTERS, 2010, 3 (01) : 43 - 48Pekoz, Rengin论文数: 0 引用数: 0 h-index: 0机构: Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey Middle E Tech Univ, Dept Phys, TR-06531 Ankara, TurkeyErkoc, Sakir论文数: 0 引用数: 0 h-index: 0机构: Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey
- [47] Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitalsJOURNAL OF CHEMICAL PHYSICS, 2020, 153 (05):Tran, V. A.论文数: 0 引用数: 0 h-index: 0机构: Max Planck Inst Kohlenforsch, Mulheim, Germany Max Planck Inst Kohlenforsch, Mulheim, GermanyNeese, F.论文数: 0 引用数: 0 h-index: 0机构: Max Planck Inst Kohlenforsch, Mulheim, Germany Max Planck Inst Kohlenforsch, Mulheim, Germany
- [48] Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPASFRONTIERS IN CHEMISTRY, 2020, 8Luo, Zhaolong论文数: 0 引用数: 0 h-index: 0机构: Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Dept Chem Phys, Hefei, Peoples R ChinaQin, Xinming论文数: 0 引用数: 0 h-index: 0机构: Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Dept Chem Phys, Hefei, Peoples R China Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Dept Chem Phys, Hefei, Peoples R ChinaWan, Lingyun论文数: 0 引用数: 0 h-index: 0机构: Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Dept Chem Phys, Hefei, Peoples R ChinaHu, Wei论文数: 0 引用数: 0 h-index: 0机构: Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Dept Chem Phys, Hefei, Peoples R China Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Dept Chem Phys, Hefei, Peoples R ChinaYang, Jinlong论文数: 0 引用数: 0 h-index: 0机构: Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Dept Chem Phys, Hefei, Peoples R China
- [49] The one-electron description of excited states: Natural excitation orbitals of density matrix theory and Kohn-Sham orbitals of density functional theory as ideal orbitalsCHEMICAL PHYSICS LETTERS, 2015, 639 : 315 - 319van Meer, R.论文数: 0 引用数: 0 h-index: 0机构: Vrije Univ Amsterdam, Theoret Chem Sect, Amsterdam, Netherlands Vrije Univ Amsterdam, Theoret Chem Sect, Amsterdam, NetherlandsGritsenko, O. V.论文数: 0 引用数: 0 h-index: 0机构: Vrije Univ Amsterdam, Theoret Chem Sect, Amsterdam, Netherlands Vrije Univ Amsterdam, Theoret Chem Sect, Amsterdam, NetherlandsBaerends, E. J.论文数: 0 引用数: 0 h-index: 0机构: Vrije Univ Amsterdam, Theoret Chem Sect, Amsterdam, Netherlands Vrije Univ Amsterdam, Theoret Chem Sect, Amsterdam, Netherlands
- [50] Band structure interpolation using optimized local orbitals from linear-scaling density functional theoryPHYSICAL REVIEW B, 2018, 98 (12)Ratcliff, L. E.论文数: 0 引用数: 0 h-index: 0机构: Imperial Coll London, Dept Mat, Exhibit Rd, London SW7 2AZ, England Imperial Coll London, Dept Mat, Exhibit Rd, London SW7 2AZ, EnglandConduit, G. J.论文数: 0 引用数: 0 h-index: 0机构: Univ Cambridge, Cavendish Lab, Theory Condensed Matter, JJ Thomson Ave, Cambridge CB3 0HE, England Imperial Coll London, Dept Mat, Exhibit Rd, London SW7 2AZ, EnglandHine, N. D. M.论文数: 0 引用数: 0 h-index: 0机构: Imperial Coll London, Dept Mat, Exhibit Rd, London SW7 2AZ, England Imperial Coll London, Dept Phys, Exhibit Rd, London SW7 2AZ, England Univ Warwick, Dept Phys, Coventry CV4 7AL, W Midlands, England Imperial Coll London, Dept Mat, Exhibit Rd, London SW7 2AZ, EnglandHaynes, P. D.论文数: 0 引用数: 0 h-index: 0机构: Imperial Coll London, Dept Mat, Exhibit Rd, London SW7 2AZ, England Univ Cambridge, Cavendish Lab, Theory Condensed Matter, JJ Thomson Ave, Cambridge CB3 0HE, England Imperial Coll London, Dept Phys, Exhibit Rd, London SW7 2AZ, England Imperial Coll London, Dept Mat, Exhibit Rd, London SW7 2AZ, England