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cond-mat.mtrl-sci2012★ 2.9k cited
CALYPSO: a method for crystal structure prediction
Yanchao Wang, Jian Lv, Li Zhu +1
We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materi…
cond-mat.mtrl-sci2012★ 74 cited
Room-Temperature Structures of Solid Hydrogen at High Pressures
Hanyu Liu, Li Zhu, Wenwen Cui +1
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-press…