Improved real-space genetic algorithm for crystal structure and polymorph prediction

Article English OPEN
Abraham, N. L.; Probert, M. I. J.;
(2008)
  • Subject: 3104

Existing genetic algorithms for crystal structure and polymorph prediction can suffer from stagnation during evolution, with a consequent loss of efficiency and accuracy. An improved genetic algorithm is introduced herein which penalizes similar structures and so enhanc... View more
  • References (7)

    Department of Physics, University of York, Heslington, York, YO10 5DD, United Kingdom 3 C. W. Glass, A. R. Oganov, and N. Hansen, Computer Phys.

    Comm. 175, 713 (2006). 4 R. M. Briggs and C. V. Ciobanu, Physical Review B (Condensed

    Matter and Materials Physics) 75, 195415 (pages 7) (2007). 5 G. L. W. Hart, V. Blum, M. J. Walorski, and A. Zunger, Nature

    Materials 4, 391 (2005). 6 V. Blum, G. L. W. Hart, M. J. Walorski, and A. Zunger, Phys. Rev.

    B 72, 165113 (2005). 7 M. Dzugutov, Phys. Rev. Lett. 70, 2924 (1993). 8 P. Debye, Annalen Der Physik 46, 809 (1915). 9 S. D. Stoddard and J. Ford, Phys. Rev. A 8, 1504 (1973). 10 J. E. Lennard-Jones and A. E. Ingham, Proc. Royal Soc. A107,

    636 (1925). 11 J. Roth and A. R. Denton, Phys. Rev. E 61, 6845 (2000). 12 G. Kane and M. Goeppert-Mayer, J. Chem. Phys 8, 642 (1940). 13 N. L. A. Abraham and M. I. J. Probert, New Dzugatov struc-

    tures (December 2007), URL http://www.cmt.york.ac.

  • Metrics
Share - Bookmark