Y Wang, J Lv, P Gao, Y Ma, Crystal Structure Prediction via Efficient Sampling of the Potential Energy Surface, ACR 55, 2068 (2022)
A R Oganov, C J Pickard, Q Zhu, R J Needs, Structure prediction drives materials discovery, NRM 4, 331 (2019)
Computational Materials Discovery, ed A R Oganov, G Saleh, A G Kvashnin (RSC, 2018) – google, intro
A Jain, Y Shin, K A Persson, Computational predictions of energy materials using density functional theory, NRM 1, 15004 (2016)
E Zurek, Discovering New Materials via A Priori Crystal Structure Prediction, RCC 29, 274 (2016)
Y Wang, Y Ma, Perspective: Crystal structure prediction at high pressures, JCP 140, 040901 (2014)
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, ACR 44, 227 (2011)
Modern Methods of Crystal Structure Prediction, ed A Oganov (Wiley, 2011)
M S Jorgensen, H L Mortensen, S A Meldgaard, E L Kolsbjerg, T L Jacobsen, K H Sorensen, B Hammer, Atomistic structure learning, JCP 151, 054111 (2019)
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)