A high-throughput infrastructure for density functional theory calculations

Computational Materials Science

Volumn 50, Issue 8, 2011, Pages 2295-2310

  Jain, Anubhav ^a   Hautier, Geoffroy ^a   Moore, Charles J ^a   Ping Ong, Shyue ^a   Fischer, Christopher C ^a   Mueller, Tim ^a   Persson, Kristin A ^a   Ceder, Gerbrand ^a  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

Density functional theory; Formation enthalpies; GGA; High throughput computation; Materials screening

Indexed keywords

CHANGE OF SCALE; CHEMICAL ENVIRONMENT; CHEMICAL SPACE; DATA ANALYSIS; DATA GENERATION; DATA INFRASTRUCTURE; DATA MANAGEMENT; DENSITY FUNCTIONAL THEORY CALCULATIONS; EXCHANGE-CORRELATION FUNCTIONALS; FORMATION ENTHALPIES; FUNDAMENTAL RESEARCH; GENERALIZED GRADIENT APPROXIMATIONS; GGA; HIGH-THROUGHPUT; HIGH-THROUGHPUT COMPUTATION; MATERIALS INNOVATIONS; NEW MATERIAL;

CHEMICAL COMPOUNDS; DATA REDUCTION; ENTHALPY; INFORMATION MANAGEMENT; MATERIALS; THROUGHPUT;

DENSITY FUNCTIONAL THEORY;

EID: 79955634080     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.02.023     Document Type: Article

References (103)

1. P. Hohenberg Physical Review 136 1964 B864 B871
2. J. Hafner, C. Wolverton, and G. Ceder MRS Bulletin 31 2006 659 668
3. K. Kang, Y.S. Meng, J. Bréger, C.P. Grey, and G. Ceder Science 311 2006 977 980
4. J. Wang, J.B. Neaton, H. Zheng, V. Nagarajan, S.B. Ogale, and B. Liu Science 299 2003 1719 1722
5. M.L. Cohen Solid State Communications 107 1998 589 596
6. A. Kolmogorov, M. Calandra, and S. Curtarolo Physical Review B 78 2008 094520
7. G.K.H. Madsen Journal of the American Chemical Society 128 2006 12140 12146
8. Materials Genome < www.materialsgenome.org >.
9. G. Bergerhoff, R. Hundt, R. Sievers, and I. Brown Journal of Chemical Information and Computer Sciences 23 1983 66 69
10. F. Karlsruhe, Inorganic Crystal Structure Database, < http://icsd.fiz-karlsruhe.de/icsd/ >.
11. G. Hautier, C.C. Fischer, A. Jain, T. Mueller, and G. Ceder Chemistry of Materials 22 2010 3762 3767
12. A. Jain, S.-A. Seyed-Reihani, C.C. Fischer, D.J. Couling, G. Ceder, and W.H. Green Chemical Engineering Science 65 2010 3025 3033
13. M. Chan, and G. Ceder Physical Review Letters 105 2010 196403
14. S.P. Ong, A. Jain, G. Hautier, B. Kang, and G. Ceder Electrochemistry Communications 12 2010 427 430
15. J.C. Kim, C.J. Moore, B. Kang, G. Hautier, A. Jain, and G. Ceder Journal of the Electrochemical Society 158 2011 A309
16. S. Curtarolo, D. Morgan, G. Ceder, Accuracy of ab initio methods in predicting the crystal structures of metals: review of 80 binary alloys, (2008).
17. W. Setyawan, and S. Curtarolo Computational Materials Science 49 2010 299 312
18. C. Ortiz, O. Eriksson, and M. Klintenberg Computational Materials Science 44 2009 1042 1049
19. J. Greeley, and M. Mavrikakis Nature Materials 3 2004 810 815
20. J. Greeley, T.F. Jaramillo, J. Bonde, I.B. Chorkendorff, and J.K. Nørskov Nature Materials 5 2006 909 913
21. J. Greeley Surface Science 601 2007 1590 1598
22. M. Andersson, T. Bligaard, A. Kustov, K. Larsen, J. Greeley, and T. Johannessen Journal of Catalysis 239 2006 501 506
23. J.S. Hummelshøj, D.D. Landis, J. Voss, T. Jiang, A. Tekin, and N. Bork The Journal of Chemical Physics 131 2009 014101
24. J. Greeley, and J.K. Nørskov The Journal of Physical Chemistry C 113 2009 4932 4939
25. Japan Science and Technology Agency, Computational Electronic Structure Database (CompES), < http://caldb.nims.go.jp/ >.
26. N. Tatara, and Y. Chen Progress of Theoretical Physics Supplement 138 2000 755 756
27. H.L. Skriver, The hls Alloy Database, < http://databases.fysik.dtu.dk/ hlsDB/hlsDB.php >.
28. M. Klintenberg, Electronic Structure Project, < http://gurka.fysik.uu. se/ESP/ >.
29. S. Curtarolo, AFLOW-lib databases, < http://aflowlib.org >.
30. T.R. Munter, D.D. Landis, F. Abild-Pedersen, G. Jones, S. Wang, and T. Bligaard Computational Science & Discovery 2 2009 015006
31. G. Ceder, D. Morgan, C. Fischer, K. Tibbetts, and S. Curtarolo MRS Bulletin 31 2006 981 985
32. C.C. Fischer, K.J. Tibbetts, D. Morgan, and G. Ceder Nature Materials 5 2006 641 646
33. Sun Grid Engine, < http://gridengine.sunsource.net >.
34. The Perl Programming Language, < http://www.perl.org >.
35. M. Stonebraker, and L.A. Rowe ACM SIGMOD Record 15 1986 340 355
36. M. Stonebraker, and G. Kemnitz Communications of the ACM 34 1991 78 92
37. K. Mitra International Materials Reviews 53 2008 275 297
38. D. Scott, S. Manos, and P. Coveney Journal of Chemical Information and Modeling 48 2008 262 273
39. G.A. Gazonas, D.S. Weile, R. Wildman, and A. Mohan International Journal of Solids and Structures 43 2006 5851 5866
40. R. Giro, M. Cyrillo, and D. Galvão Chemical Physics Letters 366 2002 170 175
41. G. Johannesson, T. Bligaard, A. Ruban, H. Skriver, and J.K. Norskov Physical Review Letters 1 2002 255506
42. S. Woodley Applications of Evolutionary Computation in Chemistry 110 2004 95 132
43. D. Deaven, and K. Ho Physical Review Letters 75 1995 288 291
44. A.R. Oganov, and C.W. Glass The Journal of Chemical Physics 124 2006 244704
45. N. Chakraborti International Materials Reviews 49 2004
46. A. Kolmogorov, S. Shah, E. Margine, A. Bialon, T. Hammerschmidt, and R. Drautz Physical Review Letters 105 2010 217003
47. T. Bligaard, M. Andersson, K. Jacobsen, H. Skriver, C.H. Christensen, and J.K. Norskov MRS Bulletin 31 2006 986 990
48. P. Villars Journal of Alloys and Compounds 279 1998 1 7
49. G. Kresse, and J. Furthmüller Computational Materials Science 6 1996 15 50
50. W. Kohn, and L.J. Sham Physical Review 140 1965 1133 1138
51. D. Langreth, and J. Perdew Physical Review B 21 1980 5469 5493
52. J.P. Perdew, K. Burke, and M. Ernzerhof Physical Review Letters 1996 3865 3868
53. J. Heyd, J.E. Peralta, G.E. Scuseria, and R.L. Martin The Journal of Chemical Physics 123 2005 174101
54. D. Rappoport, N.R.M. Crawford, F. Furche, and K. Burke C, Which functional should I choose? E.I. Solomon, R.A. Scott, R.B. King, Computational Inorganic and Bioinorganic Chemistry 2009 Wiley-Blackwell
55. G. Csonka, J. Perdew, A. Ruzsinszky, P. Philipsen, S. Lebgue, and J. Paier Physical Review B 79 2009 155107
56. F. Zhou, M. Cococcioni, C.A. Marianetti, D. Morgan, and G. Ceder Physical Review B 70 2004 235121
57. L. Wang, T. Maxisch, and G. Ceder Physical Review B 73 2006 195107
58. V.I. Anisimov, J. Zannen, and O.K. Andersen Physical Review B 44 1991 943 954
59. S.L. Dudarev, S.Y. Savrasov, C.J. Humphreys, and A.P. Sutton Physical Review B 57 1998 1505 1509
60. H. Kulik, M. Cococcioni, D. Scherlis, and N. Marzari Physical Review Letters 97 2006 103001
61. K. Persson, A. Bengtson, G. Ceder, and D. Morgan Geophysical Research Letters 33 2006
62. K. Persson, G. Ceder, and D. Morgan Physical Review B 73 2006 115201
63. F. Zhou, M. Cococcioni, K. Kang, and G. Ceder Electrochemistry Communications 6 2004 1144 1148
64. F. Zhou, K. Kang, T. Maxisch, G. Ceder, and D. Morgan Solid State Communications 132 2004 181 186
65. R.E. Doe, K.A. Persson, G. Hautier, and G. Ceder Electrochemical and Solid-State Letters 12 2009 A125
66. R.E. Doe, K.A. Persson, Y.S. Meng, and G. Ceder Chemistry of Materials 20 2008 5274 5283
67. A.D. Becke Journal of Chemical Physics 98 1993 1372
68. J. Perdew, M. Ernzerhof, and K. Burke The Journal of Chemical Physics 105 1996 9982
69. J. Heyd, G.E. Scuseria, and M. Ernzerhof The Journal of Chemical Physics 118 2003 8207
70. O.A. Vydrov, J. Heyd, A.V. Krukau, and G.E. Scuseria The Journal of Chemical Physics 125 2006 074106
71. V.L. Chevrier, S.P. Ong, R. Armiento, M.K.Y. Chan, and G. Ceder Physical Review B 82 2010 075122
72. S.P. Ong, V. Chevrier, and G. Ceder Physical Review B 83 2011 075112
73. T. Starkloff, and J. Joannopoulos Physical Review B 16 1977 5212 5215
74. M.L. Cohen, and V. Heine Solid State Physics 24 1970 37 248
75. J.C. Phillips Physical Review 112 1958 685 695
76. G. Kresse, and D. Joubert Physical Review B 59 1999 1758 1775
77. P.E. Blochl Physical Review B 50 1994 953 979
78. G. Kresse, M. Marsman, and J. Furthmüller VASP the GUIDE 2010
79. H.J. Monkhorst, and J.D. Pack Physical Review B 13 1976 5188 5192
80. L.A. Montoro, M. Abbate, E.C. Almeida, and J.M. Rosolen Chemical Physics Letters 309 1999 14 18
81. L.E. Orgel An Introduction to Transition-Metal Chemistry: Ligand-Field Theory 1960 Methuen London
82. E.R. Davidson Methods in Computational Molecular Physics 1983 Plenum New York
83. D. Wood, and A. Zunger Journal of Physics A: Mathematical and General 18 1985 1343 1359
84. P. Pulay Chemical Physics Letters 73 1980 393 398
85. G. Kerker Physical Review B 23 1981 3082 3084
86. G. Kresse, and J. Furthmüller Physical Review B 54 1996 11169 11186
87. P.E. Blöchl, O. Jepsen, and O. Andersen Physical Review B 49 1994 16223 16233
88. MySQL, < www.mysql.com >.
89. Sybase, < www.sybase.com >.
90. Oracle, < www.oracle.com >.
91. T. Haerder, and A. Reuter ACM Computing Surveys 15 1983 287 317
92. E.F. Codd Communications of the ACM 13 1970 377 387
93. P.-S.C. Peter ACM Transactions on Database Systems 1 1976 9 36
94. H. Burzlaff, and Y. Malinovsky Acta Crystallographica Section A: Foundations of Crystallography 53 1997 217 224
95. R. Hundt, J.C. Schön, and M. Jansen Journal of Applied Crystallography 39 2006 6 16
96. N. Brese, and M. O'keeffe Acta Crystallographica Section B: Structural Science 47 1991 192 197
97. B. Kang, and G. Ceder Nature 458 2009 190 193
98. S. Ong, L. Wang, B. Kang, and G. Ceder Chemistry of Materials 20 2008 1798 1807
99. Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, and G. Ceder Calphad 28 2004 79 90
100. S. Lany Physical Review B 78 2008 245207
101. O. Kubaschewski, C. Alcock, and P. Spencer Materials Thermochemistry sixth ed. 1993 Pergamom Press Oxford
102. C. Franchini, R. Podloucky, J. Paier, M. Marsman, and G. Kresse Physical Review B 75 2007 195128
103. B. Hammer, L. Hansen, and J. Nørskov Physical Review B 59 1999 7413 7421