Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 185, Issue 5, Pages 1389-1393Publisher
ELSEVIER
DOI: 10.1016/j.cpc.2014.01.015
Keywords
Structure prediction; Crystal structure; Symmetry
Funding
- US Department of Energy, Office of Science, Basic Energy Sciences [DE-FG0207ER46433]
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Methods are presented that allow for the automatic increase and preservation of symmetry during global optimization of crystal structures. This systematic building of symmetry allows for its incorporation into structure prediction simulations even when the space group information is not known a priori. It is shown that simulations that build and maintain symmetry converge much more rapidly to ground state crystal structures than when symmetry is ignored, allowing for the treatment of unit cells much larger than would otherwise be possible, especially when beginning from the P1 space group. (C) 2014 Elsevier B.V. All rights reserved.
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