Ab initio random structure searching

Journal of Physics Condensed Matter

Volumn 23, Issue 5, 2011, Pages

  Pickard, Chris J ^a   Needs, R J ^b  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; FIRST-PRINCIPLES; IRON CLUSTER; LITHIUM HYDRIDES; NEW RESULTS; POLYMERIC NITROGENS; RANDOM STRUCTURES; SILICON CLUSTERS; STABLE STRUCTURES;

BORON; BORON COMPOUNDS; ELECTRONIC STRUCTURE; GRAPHENE; HYDRIDES; LITHIUM; POINT DEFECTS;

DENSITY FUNCTIONAL THEORY;

EID: 79551662789     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/23/5/053201     Document Type: Review

References (132)

1. Hohenberg P and Kohn W 1964 Phys. Rev. 136 864
2. Kohn W and Sham L J 1966 Phys. Rev. 145 561
3. Payne M C, Teter M P, Allan D C, Arias T A and Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
4. Stillinger F H 1999 Phys. Rev. E 59 48
5. Hoare M R and McInnes J 1976 Faraday Discuss. Chem. Soc. 61 12
6. Tsai C J and Jordan K D 1993 J. Phys. Chem. 97 11227
7. Wolpert D H and MacreadyW G 1997 IEEE Trans. Evol. Comput. 1 67
8. Jensen F 1999 Computational Chemistry (New York: Wiley)
9. Doye J P K, Wales D J and Miller M A 1998 J. Chem. Phys. 109 8143
10. Doye J P K and Massen C P 2005 J. Chem. Phys. 122 084105
11. Massen C P and Doye J P K 2007 Phys. Rev. E 75 037101
12. Massen C P, Doye J P K and Nash R W 2007 Physica A 382 683
13. Pauling L 1929 J. Am. Chem. Soc. 51 1010
14. Wales D J 1998 Chem. Phys. Lett. 285 330
15. Wales D J 1998 Chem. Phys. Lett. 294 262
16. Nowacki M 1943 Helv. Chim. Acta 26 459
17. Mighell A D, Himes V L and Rodgers J R 1983 Acta Crystallogr. A 39 737
18. Donohue J 1985 Acta Crystallogr. A 41 203
19. Mackay A L 1967 Acta Crystallogr. 22 29
20. Urusov V S and Nadezhina T N 2009 J. Struct. Chem. 50 S22
21. Pickard C J and Needs R J 2007 J. Chem. Phys. 127 244503
22. http://www-wales.ch.cam.ac.uk/~wales/CCD/Si.html
23. Price S L 2009 Acc. Chem. Res. 42 117
24. Le Page Y and Rodgers J R 2006 Comput. Mater. Sci. 37 537
25. Li Z and Scheraga H A 1987 Proc. Natl Acad. Sci. USA 84 6611
26. Wales D J and Scheraga H A 1999 Science 285 1368
27. Wales D J 2003 Energy Landscapes (Cambridge: Cambridge University Press)
28. Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K and Payne M C 2005 Z. Kristallogr. 220 567
29. Baroni S, de Gironcoli S, Dal Corso A and Giannozzi P 2001 Rev. Mod. Phys. 73 515
30. Pickard C J and Needs R J 2009 Phys. Rev. Lett. 102 146401
31. Vanderbilt D 1990 Phys. Rev. B 41 7892
32. Pickard C J and Needs R J 2010 Nat. Mater. 9 624
33. Pickard C J and Needs R J 2009 J. Phys.: Condens. Matter 21 452205
34. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
35. Mujica A, Rubio A, Muñoz A and Needs R J 2003 Rev. Mod. Phys. 75 863
36. Oganov A R and Glass C W 2008 J. Phys.: Condens. Matter 20 064210
37. Leary R H 2000 J. Glob. Optim. 18 367
38. Pickard C J and Needs R J 2006 Phys. Rev. Lett. 97 045504
39. Feng J, GrochalaW, Jaroń T, Hoffmann R, Bergara A and Ashcroft N W 2006 Phys. Rev. Lett. 96 017006
40. Eremets M I, Trojan I A, Medvedev S A, Tse J S and Yao Y 2008 Science 319 1506
41. Degtyareva O, Proctor J E, Guillaume C L, Gregoryanz E and Hanfland M 2009 Solid State Commun. 149 1583
42. Ashcroft N W 2004 Phys. Rev. Lett. 92 187002
43. Pickard C J and Needs R J 2007 Phys. Rev. B 76 144114
44. Goncharenko I, Eremets M I, Hanfland M, Tse J S, Amboage M, Yao Y and Trojan I A 2008 Phys. Rev. Lett. 100 045504
45. Loubeyre P, Occelli F and LeToullec R 2002 Nature 416 613
46. Mao H-K and Hemley R J 1994 Rev. Mod. Phys. 66 671
47. Loubeyre P, LeToullec R, Hausermann D, Hanfland M, Hemley R J, Mao H-K and Finger L W 1996 Nature 383 702
48. Pickard C J and Needs R J 2007 Nat. Phys. 3 473
49. Pickard C J and Needs R J 2009 Phys. Status Solidi b 246 536
50. Hemley R J, Mazin I I, Goncharov A F and Mao H-K 1997 Europhys. Lett. 37 403
51. Goncharov A F, Gregoryanz E, Hemley R J and Mao H-K 2001 Proc. Natl Acad. Sci. USA 98 14234
52. Bini R, Ulivi L, Kreutz J and Jodl H J 2000 J. Chem. Phys. 112 8522
53. Gregoryanz E, Goncharov A F, Hemley R J, Mao H-K, Somayazulu M and Shen G 2002 Phys. Rev. B 66 224108
54. Gregoryanz E, Goncharov A F, Sanloup C, Somayazulu M, Mao H-K and Hemley R J 2007 J. Chem. Phys. 126 184505
55. Pickard C J and Needs R J 2009 Phys. Rev. Lett. 102 125702
56. Martin R M and Needs R J 1986 Phys. Rev. B 34 5082
57. Mailhiot C, Yang L H and McMahan A K 1992 Phys. Rev. B 46 14419
58. Eremets M I, Gavriliuk A G, Trojan I A, Dzivenko D A and Boehler R 2004 Nat. Mater. 3 558
59. Ma Y M, Oganov A R, Li Z W, Xie Y and Kotakoski J 2009 Phys. Rev. Lett. 102 065501
60. Mattson W D, Sanchez-Portal D, Chiesa S and Martin R M 2004 Phys. Rev. Lett. 93 125501
61. Wang X, Tian F, Wang L, Cui T, Liu B and Zou G 2010 J. Chem. Phys. 132 024502
62. Mao W L,Mao H-K,Meng Y, Eng P J,HuMY, Chow P, Cai Y Q, Shu J and Hemley R J 2006 Science 314 636
63. Pickard C J and Needs R J 2008 Nat. Mater. 7 757
64. Fortes A D, Brodholt J P, Wood I G, Vocadlo L and Jenkins H D B 2001 J. Chem. Phys. 115 7006
65. Fortes A D, Suard E, Lemé-Cailleau M-H, Pickard C J and Needs R J 2009 J. Am. Chem. Soc. 131 13508
66. Fortes A D, Suard E, Lemé-Cailleau M-H, Pickard C J and Needs R J 2009 J. Chem. Phys. 131 154503
67. Griffiths G I G, Fortes A D, Needs R J and Pickard C J unpublished
68. Weller T, Ellerby M, Saxena S S, Smith R and Skipper N 2005 Nat. Phys. 1 39
69. Emery N, Hérold C, d'Astuto M, Garcia V, Bellin Ch, Marêché J F, Lagrange P and Loupias G 2005 Phys. Rev. Lett. 95 087003
70. Csányi G, Littlewood P B, Nevidomskyy A H, Pickard C J and Simons B D 2005 Nat. Phys. 1 42
71. Csányi G, Pickard C J, Simons B D and Needs R J 2007 Phys. Rev. B 75 085432
72. Stone A J and Wales D J 1986 Chem. Phys. Lett. 128 501
73. Pickard C J and Needs R J 2010 Phys. Rev. B 81 014106
74. Conesa J C 2002 J. Phys. Chem. B 106 3402
75. Kasper J S, Hagenmuller P, PouchardM and Cros C 1965 Science 150 1713
76. San-Miguel A and Toulemonde P 2005 High Press. Res. 25 159
77. Beekman M and Nolas G S 2008 J. Mater. Chem. 18 842
78. Sato T, Funamori N, Yagi T and Miyajima N 2005 Phys. Rev. B 72 092101
79. Griffiths G I G, Needs R J and Pickard C J 2009 Phys. Rev. B 80 184115
80. Feng J, Hennig R G, Ashcroft N W and Hoffmann R 2008 Nature 451 445
81. Zurek E, Hoffmann R, Ashcroft N W, Oganov A R and Lyakhovc A O 2009 Proc. Natl Acad. Sci. USA 106 17640
82. Neaton J B and Ashcroft N W 1999 Nature 400 141
83. Rousseau B and Ashcroft N W 2008 Phys. Rev. Lett. 101 046407
84. Hanfland M, Syassen K, Christensen N E and Novikov D L 2000 Nature 408 174
85. Rousseau R, Uehara K, Klug D D and Tse J S 2005 Chem. Phys. Chem. 6 1703
86. Matsuoka T and Shimizu K 2009 Nature 458 186
87. Yao Y, Tse J S and Klug D D 2009 Phys. Rev. Lett. 102 115503
88. Solozhenko V L, Kurakevych O O and Oganov A R 2008 J. Superhard Mater. 30 428
89. Oganov A R, Chen J, Gatti C, Ma Y, Ma Y, Glass C W, Liu Z, Yu T, Kurakevych O O and Solozhenko V L 2009 Nature 457 863
90. Zarechnaya E Y, Dubrovinsky L, Dubrovinskaia N, Miyajima N, Filinchuk Y, Chernyshov D and Dmitriev V 2008 Sci. Technol. Adv. Mater. 9 044209
91. Zarechnaya E Y, Dubrovinsky L, Dubrovinskaia N, Filinchuk Y, Chernyshov D, Dmitriev V, Miyajima N, El Goresy A, Braun H F, Van Smaalen S, Kantor A, Prakapenka V, Hanfland M, Mikhaylushkin A S, Abrikosov I A and Simak S I 2009 Phys. Rev. Lett. 102 185501
92. Häussermann U, Simak S I, Ahuja R and Johansson B 2003 Phys. Rev. Lett. 90 065701
93. Corbett J D, Garcia E, Guloy A M, HurngW-M, Kwon Y-U and Leon-Escamilla E A 1998 Chem. Mater. 10 2824
94. Rogera J, Yahia M B, Babizhetskyy V, Bauer J, Cordiera S, Guérin R, Hiebl K, Rocquefelte X, Saillard J-Y and Halet J-F 2006 J. Solid State Chem. 179 2310
95. Akahama Y, Nishimura M, Kinoshita K and Kawamura H 2006 Phys. Rev. Lett. 96 045505
96. Tambe M J, Bonini N and Marzari N 2008 Phys. Rev. B 77 172102
97. Morris A J, Pickard C J and Needs R J 2008 Phys. Rev. B 78 184102
98. Morris A J, Pickard C J and Needs R J 2009 Phys. Rev. B 80 144112
99. Fischer C C, Tibbetts K J, Morgan D and Ceder G 2006 Nat. Mater. 5 641
100. Johnston R L 2003 Dalton Trans. 22 4193
101. Baletto F and Ferrando R 2005 Rev. Mod. Phys. 77 371
102. Woodley S M and Catlow R 2008 Nat. Mater. 7 937
103. Rossi G and Ferrando R 2009 J. Phys.: Condens. Matter 21 084208
104. Schön J C, Doll K and Jansen M 2010 Phys. Status Solidi b 247 23
105. Kirkpatrick S, Gelatt C D Jr and Vecchi M P 1983 Science 220 671
106. Ruppeiner G, Pedersen J M and Salamon P 1991 J. Physique I 1 455
107. Swendsen R H andWang J-S 1986 Phys. Rev. Lett. 57 2607
108. Earl D J and Deem M W 2005 Phys. Chem. Chem. Phys. 7 3910
109. Shi Y H and Eberhart R 1998 CEC 1998: Proc. IEEE Congr. on Evolutionary Computation (Piscataway, NJ) p 69
110. Stillinger F H and Stillinger D K 1990 J. Chem. Phys. 93 6106
111. Doye J P K andWales D J 1997 J. Chem. Soc. Faraday Trans. 93 4233
112. Goedecker S 2004 J. Chem. Phys. 120 9912
113. Bäck T 1990 Evolutionary Algorithms in Theory and Practice: Evolution Strategies, Evolutionary Programming, Genetic Algorithms (Oxford: Oxford University Press)
114. Holland J 1975 Adaptation in Natural and Artificial Systems (Ann Arbor, MI: University of Michigan Press)
115. Abraham N L and Probert M I J 2008 Phys. Rev. B 77 134117
116. Mackay A L and Terrones H 1991 Nature 352 762
117. Friedrichs O D, Dress A W M, Huson D H, Klinowski J and Mackay A L 1999 Nature 400 644
118. Winkler B, Pickard C J, Milman V and Thimm G 2001 Chem. Phys. Lett. 337 36
119. Faken D B, Voter A F, Freeman D L and Doll J D 1999 J. Phys. Chem. A 103 9521
120. Amara P, Hsu D and Straub J E 1993 J. Phys. Chem. 97 6715
121. Finnila A B, Gomez M A, Sebenik C, Stenson C and Doll J D 1994 Chem. Phys. Lett. 219 343
122. Lee Y H and Berne B J 2000 J. Phys. Chem. A 104 86
123. Laio A and Parrinello M 2002 Proc. Natl Acad. Sci. USA 99 12562
124. Barducci A, Bussi G and Parrinello M 2008 Phys. Rev. Lett. 100 020603
125. Hohl D, Jones R O, Car R and Parrinello M 1987 Chem. Phys. Lett. 139 540
126. Hohl D, Jones R O, Car R and Parrinello M 1988 J. Chem. Phys. 89 6823
127. Deaven D M and Ho K-M 1995 Phys. Rev. Lett. 75 288
128. Schön J C and Jansen M 2001 Z. Kristallogr. 216 307
129. Hart G L W, Blum V, Walorski M J and Zunger A 2005 Nat. Mater. 4 391
130. Zhang X W and Zunger A 2010 Phys. Rev. Lett. 104 245501
131. Oganov A R and Glass C W 2006 J. Chem. Phys. 124 244704
132. Wang Y, Lv J, Zhu L and Ma Y 2010 Phys. Rev. B 82 094116