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Crystal structure prediction

A Jain, Y Shin, K A Persson, Computational predictions of energy materials using density functional theory, Nat Rev Mater 1, 15004 (2016)

E Zurek, Discovering New Materials via A Priori Crystal Structure Prediction, RCC 29, 274 (2016)

Prediction and Calculation of Crystal Structures: Methods and Applications, ed S Atahan-Evrenk, A Aspuru-Guzik (Springer, 2014)

A Oganov, A O Lyakhov, M Valle, How Evolutionary Crystal Structure Prediction Works and Why, Acc Chem Res 44, 227 (2011)

Modern Methods of Crystal Structure Prediction, ed A Oganov (Wiley, 2011)


R Gautier, X Zhang, L Hu, L Yu, Y Lin, T O L Sunde, D Chon, K R Poeppelmeier, A Zunger, Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds, Nat Chem 7, 308 (2015)

Software

XtalOpt