Predicting crystal structure by merging data mining with quantum mechanics

By C. Fischer, K. Tibbetts, Dane Morgan, Gerbrand Ceder. 2006

436 citations recorded by the source corpus.

Subfields: Biomedical Engineering, Computational Mechanics, Materials Chemistry

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Biomedical Engineering

1. Stefano Curtarolo
2. Natalio Mingo
3. W. Setyawan
4. Gus L. W. Hart
5. Zhao Wang
6. Shidong Wang

In Computational Mechanics

1. Stefano Curtarolo

In Materials Chemistry

1. Stefano Curtarolo
2. Natalio Mingo
3. Marco Buongiorno Nardelli
4. Shidong Wang
5. Gus L. W. Hart
6. Ohad Levy
7. Gerbrand Ceder
8. Stefano Sanvito

Citations in the corpus

• i-PI: A Python interface for ab initio path integral molecular dynamics simulations (2014, background): “Molecular dynamics simulations are becoming increasingly capable not only of assisting the interpretation of experiments, but also of predicting the properties and the behaviour of new materials and compounds [1].”
• The high-throughput highway to computational materials design. (2013, methodology): “Examples of such schemes published in the literature comprise evolutionary and genetic algorithms 7,8 , data mining of spectral decompositions 3 and Bayesian probabilities 10 , refinement and optimization by cluster expansion 13,31 and structure map analysis 32–34 .”