Publications [#261113] of Stefano Curtarolo

Papers Published
  1. Curtarolo, S; Morgan, D; Persson, K; Rodgers, J; Ceder, G, Predicting crystal structures with data mining of quantum calculations, Physical Review Letters, vol. 91 no. 13 (January, 2003), pp. 135503 [14525315], [doi] .

    Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures, or with empirical rules that have been extracted from a large amount of experimental information, but have limited predictive power. In this Letter, we transfer the concept of heuristic rule extraction to a large library of ab initio calculated information, and we demonstrate that this can be developed into a tool for crystal structure prediction. © 2003 The American Physical Society.