A periodic genetic algorithm with real-space representation for crystal structure and polymorph prediction

Physical Review B - Condensed Matter and Materials Physics

Volumn 73, Issue 22, 2006, Pages

  Abraham, N L ^a   Probert, M I J ^a  

^a UNIVERSITY OF YORK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33744917515     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.73.224104     Document Type: Article

References (28)

1. J. Maddox, Nature (London) NATUAS 0028-0836 10.1038/335201a0 335, 201 (1988).
2. A. VanDeWalle, Nat. Mater. NMAACR 1476-1122 10.1038/nmat1378 4, 362 (2005).
3. V. Blum, G. L. W. Hart, M. J. Walorski, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.165113 72, 165113 (2005).
4. G. L. W. Hart, V. Blum, M. J. Walorski, and A. Zunger, Nat. Mater. NMAACR 1476-1122 10.1038/nmat1374 4, 391 (2005).
5. S. Goedecker, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1724816 120, 9911 (2004).
6. J. H. Holland, Adaption in Natural and Artificial Systems (MIT Press/Bradford Books Edition, Cambridge, MA, 1992).
7. D. M. Deaven and K. M. Ho, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.75.288 75, 288 (1995).
8. R. L. Johnston, Dalton Trans. DTARAF 1477-9226 4193 (2003).
9. B. L. Wang, S. Y. Yin, G. H. Wang, A. Buldum, and J. J. Zhao, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.86.2046 86, 2046 (2001).
10. F. C. Chuang, C. V. Ciobanu, V. B. Shenoy, C. Z. Wang, and K. M. Ho, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2004.09.041 573, L375 (2004).
11. F. C. Chuang, C. V. Ciobanu, C. Predescu, C. Z. Wang, and K. M. Ho, Surf. Sci. SUSCAS 0039-6028 10.1016/j.susc.2005.01.036 578, 183 (2005).
12. S. M. Woodley, Struct. Bonding (Berlin) STBGAG 0081-5993 110, 95 (2004).
13. K. D. M. Harris, S. Habershon, E. Y. Cheung, and R. L. Johnston, Z. Kristallogr. ZEKRDZ 0044-2968 219, 838 (2004).
14. M. D. Segall, P. L. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, and M. Payne, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/14/11/301 14, 2717 (2002).
15. J. E. Lennard-Jones and A. E. Ingham, Proc. R. Soc. London, Ser. A PRLAAZ 1364-5021 107, 636 (1925).
16. S. D. Stoddard and J. Ford, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.8.1504 8, 1504 (1973).
17. G. L. Pollack, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.36.748 36, 748 (1964).
18. G. Kane and M. Goeppert-Mayer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1750731 8, 642 (1940).
19. R. T. Strong, C. J. Pickard, V. Milman, G. Thimm, and B. Winkler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.045101 70, 045101 (2004).
20. B. Winkler, C. J. Pickard, V. Milman, and G. Thimm, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(01)00126-9 337, 36 (2001).
21. B. Winkler, C. J. Pickard, V. Milman, W. E. Klee, and G. Thimm, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(99)00943-4 312, 536 (1999).
22. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.64.1045 64, 1045 (1992).
23. H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
24. J. D. Pack and H. J. Monkhorst, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.16.1748 16, 1748 (1977).
25. D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.7892 41, 7892 (1990).
26. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
27. B. G. Pfrommer, M. Cote, S. G. Louie, and M. L. Cohen, J. Comput. Phys. JCTPAH 0021-9991 10.1006/jcph.1996.5612 131, 233 (1997).
28. N. L. Abraham and M. I. J. Probert (unpublished).