Predicting crystal structures with data mining of quantum calculations.
Journal Article (Journal Article)
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.
Full Text
Duke Authors
Cited Authors
- Curtarolo, S; Morgan, D; Persson, K; Rodgers, J; Ceder, G
Published Date
- September 24, 2003
Published In
Volume / Issue
- 91 / 13
Start / End Page
- 135503 -
PubMed ID
- 14525315
Electronic International Standard Serial Number (EISSN)
- 1079-7114
International Standard Serial Number (ISSN)
- 0031-9007
Digital Object Identifier (DOI)
- 10.1103/physrevlett.91.135503
Language
- eng