An evolutionary algorithm for the prediction of crystal structures

作者:Fadda Alessandro*; Fadda Giuseppe
来源:Physical Review B, 2010, 82(10): 104105.
DOI:10.1103/PhysRevB.82.104105

摘要

An evolutionary programming algorithm based on the exploration of the space of the conjugacy classes of crystal structures through symmetry-preserving and symmetry-breaking mutations is described. Global minima as well as saddle points can be found. Two examples of application of the algorithm are given.

  • 出版日期2010-9-8