Constrained evolutionary algorithm for structure prediction of molecular crystals: Methodology and applications

Acta Crystallographica Section B: Structural Science

Volumn 68, Issue 3, 2012, Pages 215-226

  Zhu, Qiang ^a   Oganov, Artem R ^a,b   Glass, Colin W ^c   Stokes, Harold T ^d  

^a STONY BROOK UNIVERSITY   (United States)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

^c UNIVERSITY OF STUTTGART   (Germany)

^d Brigham Young University   (United States)

Author keywords

clusters; complex ions; density functional theory; dispersion forces; global optimization; USPEX

Indexed keywords

CELL PARAMETER; CLUSTERS; COMPLEX CRYSTALS; COMPLEX IONS; DISPERSION FORCE; EFFICIENCY AND RELIABILITY; EVOLUTIONARY CRYSTAL STRUCTURE PREDICTION; HIGH POTENTIAL; HYDROGEN STORAGE MATERIALS; INITIAL POPULATION; INORGANIC CRYSTALS; METHANE MOLECULES; MOLECULAR UNITS; PER UNIT; RANDOM POSITION; SEARCH SPACES; SPACE-GROUP SYMMETRY; STRUCTURE PREDICTION; USPEX; VARIATION OPERATOR; WHOLE BODY;

AMINO ACIDS; BENZENE; BORON; BUTANE; CARBON DIOXIDE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DISPERSIONS; GLOBAL OPTIMIZATION; HYDROGEN STORAGE; MOLECULAR CRYSTALS; MOLECULAR STRUCTURE;

METHANE;

EID: 84861404821     PISSN: 01087681     EISSN: None     Source Type: Journal    
DOI: 10.1107/S0108768112017466     Document Type: Article

References (81)

1. Baburin, I. A., Leoni, S. & Seifert, G. (2008). J. Phys. Chem. B, 112, 9437-9443.
2. Bardwell, D. A. et al. (2011). Acta Cryst. B67, 535-551.
3. Baur, W. H. & Kassner, D. (1992). Acta Cryst. B48, 356-369.
4. Bini, R. & Pratesi, G. (1997). Phys. Rev. B, 55, 14800.
5. Blerk, C. van & Kruger, G. J. (2007). Acta Cryst. E63, o342-o344.
6. Blochl, P. E. (1994). Phys. Rev. B, 50, 17953-17979.
7. Boldyrea, V., Drebushchak, T. N. & Shutova, E. S. (2003). Z. Kristallogr. 218, 366-376.
8. Bonev, S. A., Gygi, F., Ogitsu, T. & Galli, G. (2003). Phys. Rev. Lett. 91, 065501.
9. Brock, C. P. & Dunitz, J. D. (1994). Chem. Mater. 6, 1118-1127.
10. Chisholm, J. A., Motherwell, S., Tulip, P. R., Parsons, S. & Clark, S. J. (2005). Cryst. Growth Des. 5, 1437-1442.
11. Ciabini, L., Gorelli, F. A., Santoro, M., Bini, R., Schettino, V. & Mezouar, M. (2005). Phys. Rev. B, 72, 094108.
12. Ciabini, L., Santoro, M., Gorelli, F. A., Bini, R., Schettino, V. & Raugei, S. (2007). Nat. Mater. 6, 39-43.
13. Curtarolo, S., Morgan, D., Persson, K., Rodgers, J. & Ceder, G. (2003). Phys. Rev. Lett. 91, 135503.
14. Dai, B., Sholl, D. S. & Johnson, J. K. (2008). J. Phys. Chem. C, 112, 4391-4395.
15. Datchi, F., Ninet, S., Gauthier, M., Saitta, A. M., Canny, B. & Decremps, F. (2006). Phys. Rev. B, 73, 17411.
16. Dawson, A., Allan, D. R., Belmonte, S. A., Clark, S. J., David, W. I. F., McGregor, P. A., Parsons, S., Pulham, C. R. & Sawyer, L. (2005). Cryst. Growth Des. 5, 1415-1427.
17. Day, G. M. et al. (2005). Acta Cryst. B61, 511-527.
18. Day, G. M. (2011). Cryst. Rev. 17, 3-52.
19. Day, G. M. et al. (2009). Acta Cryst. B65, 107-125.
20. Fortes, A. D., Brodholt, J. P., Wood, I. G., Vočadlo, L. & Jenkins, H. D. B. (2001). J. Chem. Phys. 115, 7006.
21. Freeman, C. M., Newsam, J. M., Levine, S. M. & Catlow, C. R. A. (1993). J. Mater. Chem. 3, 531-535.
22. Fukazawa, H., Ikeda, S. & Mae, S. (1998). Chem. Phys. Lett. 282, 215-218.
23. Gale, J. D. & Rohl, A. L. (2003). Mol. Simul. 29, 291-341.
24. Gao, G., Oganov, A. R., Ma, Y., Wang, H., Li, P., Li, Y., Iitaka, T. & Zou, G. (2010). J. Chem. Phys. 133, 144508.
25. Gavezzotti, A. (1994). Acc. Chem. Res. 27, 309-314.
26. Glass, C. W., Oganov, A. R. & Hansen, N. (2006). Comput. Phys. Commun. 175, 713-720.
27. Goedecker, S. (2004). J. Chem. Phys. 120, 9911-9917.
28. Grimme, S. (2006). J. Comput. Chem. 27, 1787-1799.
29. Hamad, S., Hughes, C. E., Catlow, C. R. & Harris, K. D. (2008). J. Phys. Chem. B, 112, 7280-7288.
30. He, G. W., Bhamidi, V., Wilson, S. R., Tan, R. B. H., Kenis, P. J. A. & Zukoski, C. F. (2006). Cryst. Growth Des. 6, 1746-1749.
31. Her, J.-H., Stephens, P.W., Gao, Y., Soloveichik, G. L., Rijssenbeek, J., Andrus, M. & Zhao, J.-C. (2007). Acta Cryst. B63, 561-568.
32. Hoard, J. L., Hughes, R. E. & Sands, D. E. (1958). J. Am. Chem. Soc. 80, 4507-4515.
33. Hoft, R., Gale, J. D. & Ford, M. J. (2006). Mol. Simul. 32, 595-600.
34. Holm, B., Ahuja, R, Belonoshko, A. & Johansson, B. (2000). Phys. Rev. Lett. 85, 1258.
35. Hubbard, W. B., Nellis, W. J., Mitchell, A. C., Holmes, N. C., Limaye, S. S. & McCandless, P. C. (1991). Science, 253, 648-651.
36. Ji, M., Wang, C. Z. & Ho, K. M. (2010). Phys. Chem. Chem. Phys. 12, 11617-11623.
37. Kim, S., Orendt, A. M., Ferraro, M. B. & Facelli, J. C. (2009). J. Comput. Chem. 30, 1973-1985.
38. Kresse, G. & Furthmuller, J. (1996). Phys. Rev. B, 54, 11169-11186.
39. Leadbetter, A. J., Ward, R. C., Clark, J.W., Tucker, P. A., Matsuo, T. & Suga, H. (1985). J. Chem. Phys. 82, 424-428.
40. Li, Y., Lu, D., Nguyen, H. V. & Galli, G. (2010). J. Phys. Chem. A, 114, 1944-1952.
41. Lommerse, J. P. M. et al. (2000). Acta Cryst. B56, 697-714.
42. Loveday, J. S., Nelmes, R. J., Marshall, W. G., Besson, J. M., Klotz, S. & Hamel, G. (1996). Phys. Rev. Lett. 76, 74-77.
43. Lyakhov, A. L., Oganov, A. R. & Valle, M. (2010). J. Comput. Phys. Commun. 181, 1623-1632.
44. Maddox, J. (1988). Nature, 335, 201.
45. Martonák, R., Laio, A. & Parrinello, M. (2003). Phys. Rev. Lett. 90, 075503.
46. Maynard-Casely, H. E., Bull, C. L., Guthrie, M., Loa, I., McMahon, M. I., Gregoryanz, E., Nelmes, R. J. & Loveday, J. S. (2010). J. Chem. Phys. 133, 064504.
47. Moggach, S. A., Parsons, S. &Wood, P. A. (2008). Cryst. Rev. 14, 143-184.
48. Motherwell, W. D. S. et al. (2002). Acta Cryst. B58, 647-661.
49. Murray, B. J., Knopf, D. A. & Bertram, A. K. (2005). Nature, 434, 202-205.
50. Nakahata, I., Matsui, N., Akahama, Y. & Kawamura, H. (1999). Chem. Phys. Lett. 302, 359-362.
51. Neumann, M. A. & Perrin, M. A. (2005). J. Phys. Chem. B, 109, 15531-15541.
52. Oganov, A. R., Ono, S., Ma, Y., Glass, C. W. & Garcia, A. (2008). Earth Planet. Sci. Lett. 273, 38-47.
53. Oganov, A. R. et al. (2009). Nature, 457, 863-867.
54. Oganov, A. R. & Glass, C. W. (2006). J. Chem. Phys. 124, 244704.
55. Oganov, A. R. & Glass, C. W. (2008). J. Phys. Cond. Matter, 20, 064210.
56. Oganov, A. R., Lyakhov, A. O. & Valle, M. (2011). Acc. Chem. Res. 44, 227-237.
57. Oganov, A. R. & Valle, M. (2009). J. Chem. Phys. 130, 104504.
58. Olinger, B. (1982). J. Chem. Phys. 77, 6255-6258.
59. Ozolins, V., Majzoub, E. H. & Wolverton, C. (2008). Phys. Rev. Lett. 100, 135501.
60. Pannetier, J., Bassas-Alsina, J., Rodriguez-Carvajal, J. & Calgnaert, V. (1990). Nature, 346, 343-345.
61. Perdew, J. P., Burke, K. & Ernzerhof, M. (1996). Phys. Rev. Lett. 77, 3865-3868.
62. Pervolich, G. L., Hansen, L. K. & Bauer-Brandl, A. (2001). J. Therm. Anal. Calorim. 66, 699-715.
63. Pickard, C. J. & Needs, R. J. (2008). Nat. Mater. 7, 775-779.
64. Price, S. L. (2004). Adv. Drug Deliv. Rev. 56, 301-319.
65. Price, S. L., Leslie, M., Welch, G. W., Habgood, M., Price, L. S., Karamertzanis, P. G. & Day, G.M. (2010). Phys. Chem. Chem. Phys. 12, 8478-8490.
66. Raiteri, P., Martonak, R. & Parrinello, M. (2005). Angew. Chem. Int. Ed. 44, 3769-3773.
67. Santoro, M. & Gorelli, F. A. (2006). Chem. Soc. Rev. 35, 918-931.
68. Schlapbach, L. & Züttel, A. (2001). Nature, 414, 353-358.
69. Schon, J. C. & Jansen, M. (1996). Angew. Chem. Int. Ed. Engl. 35, 1286-1304.
70. Soler, J. M., Artacho, E., Gale, J. D., Garcia, A., Junquera, J., Ordejón, P. & Sánchez-Portal, D. (2002). J. Phys. Condens. Matter, 84, 2745.
71. Spoel, D. van der, van Buuren, A. R., Tieleman, D. P. & Berendsen, H. J. (1996). J. Biomol. NMR, 8, 229-238.
72. Sun, L., Yi, W., Wang, L., Shu, J., Sinogeikin, S., Meng, Y., Shen, G., Bai, L., Li, Y., Liu, J. & Mao, H. (2009). Chem. Phys. Lett. 473, 72-74.
73. Tajima, N., Tsuzuki, S., Tanabe, K., Aoki, K. & Hirano, T. (1997). Electron. J. Theor. Chem. 2, 139-148.
74. Thiery, M. M. & Leger, J. M. (1982). J. Chem. Phys. 89, 4255-4271.
75. Umemoto, K., Wentzcovitch, R. M., Saito, S. & Miyake, T. (2010). Phys. Rev. Lett. 104, 125504.
76. Wales, D. J. & Doye, J. P. K. (1997). J. Phys. Chem. A, 101, 5111-5116.
77. Wen, X. D., Hoffmann, R. & Ashcroft, N. W. (2011). J. Am. Chem. Soc. 133, 9023-9035.
78. Yang, J., Meng, S., Xu, L. F. &Wang, E. G. (2005). Phys. Rev. Lett. 92, 146102.
79. Yoo, C. S., Cynn, H., Gygi, F., Galli, G., Lota, V., Nicol, M., Carlson, S., Hausermann, D. & Mailhiot, C. (1999). Phys. Rev. Lett. 83, 5527-5530.
80. Zhou, X. F., Qian, Q. R., Zhou, J., Xu, B., Tian, Y. & Wang, H. T. (2009). Phys. Rev. B, 79, 212102.
81. Zhou, X. F., Qian, G. R., Dong, X., Zhang, L. X., Tian, Y. J. & Wang, H. T. (2010). Phys. Rev. B, 82, 134126.