XtalOpt: An open-source evolutionary algorithm for crystal structure prediction

Computer Physics Communications

Volumn 182, Issue 2, 2011, Pages 372-387

  Lonie, David C ^a   Zurek, Eva ^a  

^a UNIVERSITY AT BUFFALO   (United States)

Author keywords

Crystal structures; Evolutionary algorithm; Genetic algorithm; Structure prediction; Titanium dioxide

Indexed keywords

COMMONLY USED; COMPUTATIONAL RESOURCES; CRYSTAL STRUCTURE PREDICTION; EXTENDED SYSTEMS; GNU PUBLIC LICENSE; GRAPHICAL INTERFACE; OPEN-SOURCE; STRUCTURE PREDICTION; ZOOMING-IN;

FORECASTING; GENETIC ALGORITHMS; MATHEMATICAL OPERATORS; OXIDES; QUANTUM CHEMISTRY; TITANIUM; TITANIUM DIOXIDE;

CRYSTAL STRUCTURE;

EID: 78449232106     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2010.07.048     Document Type: Article

References (55)

1. J. Maddox Nature 335 1988 201
2. J. Feng Phys. Rev. Lett. 96 2006 017006
3. J. Feng, R.G. Hennig, N.W. Ashcroft, and R. Hoffmann Nature 451 2008 445
4. E. Zurek, R. Hoffmann, N.W. Ashcroft, A.R. Oganov, and A.O. Lyakhov Proc. Nat. Acad. Sci. 42 2009 17640
5. C.J. Pickard, and R.J. Needs Phys. Status Solidi (B) 246 2009 536
6. S. Kirkpatrick, C.D. Gelatt, and M.P. Vecchi Science 220 1983 671
7. D.J. Wales, and J.P.K. Doye J. Phys. Chem. A 101 1997 5111
8. P. Raiteri, R. Martonak, and M. Parrinello Angew. Chem. Int. Edit. 44 2005 3769
9. S.M. Woodley Phys. Chem. Chem. Phys. 9 2007 1070
10. W. Paszkowicz Mater. Manuf. Process. 24 2009 174
11. B. Hartke J. Phys. Chem. 97 1993 9973
12. D. Deaven, and K. Ho Phys. Rev. Lett. 75 1995 288
13. B. Hartke J. Comput. Chem. 20 1999 1752
14. R.L. Johnston Dalton T. 2003 4193
15. B. Bandow, and B. Hartke J. Phys. Chem. A 110 2006 5809
16. B. Assadollahzadeh, P.R. Bunker, and P. Schwerdtfeger Chem. Phys. Lett. 451 2008 262
17. B. Assadollahzadeh, and P. Schwerdtfeger J. Chem. Phys. 131 2009 064306
18. T.S. Bush, C.R.A. Catlow, and P.D. Battle J. Mater. Chem. 5 1995 1269
19. S.M. Woodley, P.D. Battle, J.D. Gale, and C.R.A. Catlow Phys. Chem. Chem. Phys. 1 1999 2535
20. N. Abraham, and M. Probert Phys. Rev. B 73 2006 224104
21. A.R. Oganov, and C.W. Glass J. Chem. Phys. 124 2006 244704
22. C. Glass, A. Oganov, and N. Hansen Comput. Phys. Commun. 175 2006 713
23. G. Trimarchi, and A. Zunger Phys. Rev. B 75 2007 104113
24. G. Trimarchi, and A. Zunger J. Phys. Condens. Mat. 20 2008 295212
25. A.R. Oganov, and C.W. Glass J. Phys. Condens. Mat. 20 2008 064210
26. N. Abraham, and M. Probert Phys. Rev. B 77 2008 134117
27. S. Woodley, and C. Catlow Comp. Mater. Sci. 45 2009 84
28. J. Hooper, A. Hu, F. Zhang, and T. Woo Phys. Rev. B 80 2009 104117
29. R. Briggs, and C. Ciobanu Phys. Rev. B 75 2007 195415
30. A.L.S. Chua, N.A. Benedek, L. Chen, M.W. Finnis, and A.P. Sutton Nat. Mater. 9 2010 383
31. Avogadro, development version http://avogadro.openmolecules.net
32. R. Guha J. Chem. Inf. Model. 46 2006 991
33. The open babel package, development version http://openbabel.org
34. SPGLIB, development version http://spglib.sourceforge.net/
35. The GNU general public license http://www.gnu.org/licenses/gpl.html
36. Qt - a cross-platform application and UI framework http://qt.nokia.com/
37. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558
38. G. Kresse, and J. Hafner Phys. Rev. B 49 1994 14251
39. G. Kresse, and J. Furthmüller Comp. Mater. Sci. 6 1996 15
40. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
41. P. Giannozzi J. Phys. Condens. Mat. 21 2009 395502
42. J.D. Gale Philos. Mag. B 73 1996 3
43. J.D. Gale, and A.L. Rohl Mol. Simulat. 29 2003 291
44. J.D. Gale J. Chem. Soc., Faraday T. 93 1997 629
45. N. Benedek, A. Chua, C. Elsässer, A. Sutton, and M. Finnis Phys. Rev. B 78 2008 064110
46. M.I. McMahon, and R.J. Nelmes Chem. Soc. Rev. 35 2006 943
47. M.I. McMahon, R.J. Nelmes, and S. Rekhi Phys. Rev. Lett. 87 2001 255502
48. R.J. Nelmes, M.I. McMahon, J.S. Loveday, and S. Rekhi Phys. Rev. Lett. 88 2002 155503
49. O. Degtyareva, M.I. McMahon, D.R. Allan, and R.J. Nelmes Phys. Rev. Lett. 93 2004 205502
50. Z.H. Li, A.W. Jasper, and D.G. Truhlar J. Am. Chem. Soc. 129 2007 14899
51. A.R. Oganov, and M. Valle J. Chem. Phys. 130 2006 104504
52. R.D. Shannon, and C.T. Prewitt Acta. Cryst. B 25 1969 925
53. E. Jones, SciPy: Open source scientific tools for Python, 2001.
54. J. Zhang, L. Zhang, T. Cui, Y. Li, Z. He, Y. Ma, and G. Zou Phys. Rev. B 75 2007 104115
55. S.J. Duclos, Y.K. Vohra, A.L. Ruoff, S. Filipek, and B. Baranowski Phys. Rev. B 36 1987 7664