An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm

作者: Yanchao Wang , Maosheng Miao , Jian Lv , Li Zhu , Ketao Yin

DOI: 10.1063/1.4769731

关键词:

摘要: … In order to capture all these structural features of 2D and quasi-2D materials, we developed a new 2D structure search module in CALYPSO code that is based on 2D PSO algorithm, …

参考文章(55)
David C. Lonie, Eva Zurek, XtalOpt: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction Computer Physics Communications. ,vol. 182, pp. 372- 387 ,(2011) , 10.1016/J.CPC.2010.07.048
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
Jörg Behler, Atom-centered symmetry functions for constructing high-dimensional neural network potentials Journal of Chemical Physics. ,vol. 134, pp. 074106- 074106 ,(2011) , 10.1063/1.3553717
G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method Physical Review B. ,vol. 59, pp. 1758- 1775 ,(1999) , 10.1103/PHYSREVB.59.1758
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Giancarlo Trimarchi, Alex Zunger, Global space-group optimization problem: Finding the stablest crystal structure without constraints Physical Review B. ,vol. 75, pp. 104113- ,(2007) , 10.1103/PHYSREVB.75.104113
Jian Lv, Yanchao Wang, Li Zhu, Yanming Ma, Predicted novel high-pressure phases of lithium. Physical Review Letters. ,vol. 106, pp. 015503- 015503 ,(2011) , 10.1103/PHYSREVLETT.106.015503
Yuehua Xu, Xiaowei Li, Jinming Dong, Infrared and Raman spectra of AA-stacking bilayer graphene. Nanotechnology. ,vol. 21, pp. 065711- 065711 ,(2010) , 10.1088/0957-4484/21/6/065711
Jörg Behler, Roman Martoňák, Davide Donadio, Michele Parrinello, Metadynamics Simulations of the High-Pressure Phases of Silicon Employing a High-Dimensional Neural Network Potential Physical Review Letters. ,vol. 100, pp. 185501- ,(2008) , 10.1103/PHYSREVLETT.100.185501
Yanchao Wang, Jian Lv, Li Zhu, Yanming Ma, CALYPSO: A method for crystal structure prediction Computer Physics Communications. ,vol. 183, pp. 2063- 2070 ,(2012) , 10.1016/J.CPC.2012.05.008