Reproducibility in density functional theory calculations of solids

被引：1201

作者：

Lejaeghere, Kurt ^{[1
]}

Bihlmayer, Gustav ^{[2
,3
]}

Bjoerkman, Torbjoern ^{[4
,5
,6
]}

Blaha, Peter ^{[7
]}

Bluegel, Stefan ^{[2
,3
]}

Blum, Volker ^{[8
]}

Caliste, Damien ^{[9
,10
,11
]}

Castelli, Ivano E. ^{[12
,13
]}

Clark, Stewart J. ^{[14
]}

Dal Corso, Andrea ^{[15
]}

de Gironcoli, Stefano ^{[15
]}

Deutsch, Thierry ^{[9
,10
,11
]}

Dewhurst, John Kay ^{[16
]}

Di Marco, Igor ^{[17
]}

Draxl, Claudia ^{[18
,19
,20
]}

Dulak, Marcin ^{[21
]}

Eriksson, Olle ^{[17
]}

Flores-Livas, Jose A. ^{[16
]}

Garrity, Kevin F. ^{[22
]}

Genovese, Luigi ^{[9
,10
,11
]}

Giannozzi, Paolo ^{[23
]}

Giantomassi, Matteo ^{[24
]}

Goedecker, Stefan ^{[25
]}

Gonze, Xavier ^{[24
]}

Granaes, Oscar ^{[23
,26
]}

Gross, E. K. U. ^{[16
]}

Gulans, Andris ^{[18
,19
,20
]}

Gygi, Francois ^{[27
]}

Hamann, D. R. ^{[28
,29
]}

Hasnip, Phil J. ^{[30
]}

Holzwarth, N. A. W. ^{[31
]}

Iusan, Diana ^{[17
]}

Jochym, Dominik B. ^{[32
]}

Jollet, Francois ^{[33
]}

Jones, Daniel ^{[34
]}

Kresse, Georg ^{[35
,36
]}

Koepernik, Klaus ^{[37
,38
]}

Kuecuekbenli, Emine ^{[12
,13
,15
]}

Kvashnin, Yaroslav O. ^{[17
]}

Locht, Inka L. M. ^{[17
,39
]}

Lubeck, Sven ^{[18
,19
]}

Marsman, Martijn ^{[35
,36
]}

Marzari, Nicola ^{[12
,13
]}

Nitzsche, Ulrike ^{[37
]}

Nordstrom, Lars ^{[17
]}

Ozaki, Taisuke ^{[40
]}

Paulatto, Lorenzo ^{[41
]}

Pickard, Chris J. ^{[42
]}

Poelmans, Ward ^{[1
,43
]}

Probert, Matt I. J. ^{[30
]}

机构：

[1] Univ Ghent, Ctr Mol Modeling, Technol Pk 903, BE-9052 Zwijnaarde, Belgium

[2] Forschungszentrum Julich, Peter Grunberg Inst, D-52425 Julich, Germany

[3] Forschungszentrum Julich, Inst Adv Simulat, D-52425 Julich, Germany

[4] Abo Akad Univ, Dept Phys, FI-20500 Turku, Finland

[5] Aalto Univ, Sch Sci, Ctr Excellence Computat Nanosci, POB 11100, FI-00076 Aalto, Finland

[6] Aalto Univ, Sch Sci, Dept Appl Phys, POB 11100, FI-00076 Aalto, Finland

[7] Vienna Univ Technol, Inst Mat Chem, Getreidemarkt 9-165-TC, A-1060 Vienna, Austria

[8] Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA

[9] Univ Grenoble Alpes, Inst Nanosci, F-38042 Grenoble, France

[10] Cryogenie Modeling & Mat Explorat Dept INAC MEM, L Sim, F-38042 Grenoble, France

[11] CEA, L Sim, INAC MEM, F-38054 Grenoble, France

[12] Ecole Polytech Fed Lausanne, Theory & Simulat Mat THEOS, CH-1015 Lausanne, Switzerland

[13] Ecole Polytech Fed Lausanne, Natl Ctr Computat Design & Discovery Novel Mat MA, CH-1015 Lausanne, Switzerland

[14] Univ Durham, Dept Phys, South Rd, Durham DH1 3LE, England

[15] SISSA, Via Bonomea 265, I-34136 Trieste, Italy

[16] Max Planck Inst Mikrostrukturphys, Weinberg 2, D-06120 Halle, Germany

[17] Uppsala Univ, Div Mat Theory, Dept Phys & Astron, POB 516, SE-75120 Uppsala, Sweden

[18] Humboldt Univ, Inst Phys, Windkanal 6, D-12489 Berlin, Germany

[19] Humboldt Univ, IRIS, Windkanal 6, D-12489 Berlin, Germany

[20] Max Planck Gesell, Fritz Haber Inst, Faradayweg 4-6, D-14195 Berlin, Germany

[21] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Design, DK-2800 Lyngby, Denmark

[22] NIST, Mat Measurement Lab, 100 Bur Dr,Stop 8553, Gaithersburg, MD 20899 USA

[23] Univ Udine, Dept Math Comp Sci & Phys, Via Sci 206, I-33100 Udine, Italy

[24] Catholic Univ Louvain, Inst Condensed Matter & Nanosci Nanoscop, Chemin Etoiles 8, BE-1348 Louvain, Belgium

[25] Univ Basel, Inst Phys, Klingelbergstr 82, CH-4056 Basel, Switzerland

[26] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA

[27] Univ Calif Davis, Dept Comp Sci, Davis, CA 95616 USA

[28] Rutgers State Univ, Dept Phys, Piscataway, NJ 08854 USA

[29] Mat Sim Res, POB 742, Murray Hill, NJ 07974 USA

[30] Univ York, Dept Phys, York YO10 5DD, N Yorkshire, England

[31] Wake Forest Univ, Dept Phys, Winston Salem, NC 27109 USA

[32] Rutherford Appleton Lab, Sci & Technol Facil Council, Sci Comp Dept, Didcot OX11 0QX, Oxon, England

[33] DIF, DAM, CEA, F-91297 Arpajon, France

[34] Univ Oxford, Dept Mat, 16 Parks Rd, Oxford OX1 3PH, England

[35] Univ Vienna, Fac Phys, Sensengasse 8-12, A-1090 Vienna, Austria

[36] Univ Vienna, Ctr Computat Mat Sci, Sensengasse 8-12, A-1090 Vienna, Austria

[37] Leibniz Inst Festkorper & Werkstoffforsch IFW Dre, POB 270 116, D-01171 Dresden, Germany

[38] Tech Univ Dresden, Dresden Ctr Computat Mat Sci DCMS, D-01069 Dresden, Germany

[39] Radboud Univ Nijmegen, Inst Mol & Mat, Heyendaalseweg 135, NL-6525 AJ Nijmegen, Netherlands

[40] Univ Tokyo, Inst Solid State Phys, Kashiwa, Chiba 2778581, Japan

[41] Univ Paris 06, IMPMC, CNRS, UMR 7590,Museum Natl Hist Nat,IRD,Unite Rech 206, 4 Pl Jussieu, F-75005 Paris, France

[42] Univ Cambridge, Dept Mat Sci & Met, 27 Charles Babbage Rd, Cambridge CB3 0FS, England

[43] Univ Ghent, High Performance Comp Unit, Krijgslaan 281 S9, BE-9000 Ghent, Belgium

[44] Univ London, Royal Holloway & Bedford New Coll, Dept Phys, Egham TW20 0EX, Surrey, England

[45] Rutherford Appleton Lab, Sci & Technol Facil Council, ISIS Facil, Didcot OX11 0QX, Oxon, England

[46] Univ Calif Santa Barbara, Dept Chem & Biochem, Santa Barbara, CA 93106 USA

[47] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA

[48] Vienna Univ Technol, Inst Solid State Phys, A-1040 Vienna, Austria

[49] Univ Luxembourg, Phys & Mat Sci Res Unit, L-1511 Luxembourg, Luxembourg

[50] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

来源：

SCIENCE | 2016年 / 351卷 / 6280期

基金：

英国工程与自然科学研究理事会; 美国国家科学基金会; 奥地利科学基金会; 芬兰科学院; 瑞典研究理事会; 瑞士国家科学基金会;

关键词：

GENERALIZED-GRADIENT APPROXIMATION; ENERGY; STATE; PSEUDOPOTENTIALS; 1ST-PRINCIPLES; SILICON;

D O I：

10.1126/science.aad3000

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We report the results of a community-wide effort that compared 15 solid-state codes, using 40 different potentials or basis set types, to assess the quality of the Perdew-Burke-Ernzerhof equations of state for 71 elemental crystals. We conclude that predictions from recent codes and pseudopotentials agree very well, with pairwise differences that are comparable to those between different high-precision experiments. Older methods, however, have less precise agreement. Our benchmark provides a framework for users and developers to document the precision of new applications and methodological improvements.

引用

页数：7

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