Papers for methodologies in CALYPSO package:
Crystal structure prediction:
- Yanchao Wang, Jian Lv, Li Zhu, and Yanming Ma
Crystal Structure Prediction via Particle Swarm Optimization
Phys. Rev. B 82, 094116 (2010) - Yanchao Wang, Jian Lv, Li Zhu, and Yanming Ma
CALYPSO: A method for crystal structure prediction
Comput. Phys. Commun. 183, 2063 (2012)
Cluster structure prediction:
- Jian Lv, Yanchao Wang, Li Zhu, and Yanming Ma
Particle-swarm structure prediction on clusters
J. Chem. Phys. 137, 084104 (2012)
Two-Dimensional layer structure prediction:
- Yanchao Wang, Maosheng Miao, Jian Lv, Li Zhu, Ketao Yin, Hanyu Liu, and Yanming Ma
An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm
J. Chem. Phys. 137, 224108 (2012) - Xinyu Luo, Jihui Yang, Hanyu Liu, Xiaojun Wu, Yanchao Wang, Yanming Ma, Su-Huai Wei, Xingao Gong, and Hongjun Xiang
Predicting Two-Dimensional Boron-Carbon Compounds by the Global Optimization Method
J. Am. Chem. Soc. 133, 16285 (2011)
Superhard Materials Design:
- Xinxin Zhang, Yanchao Wang, Jian Lv, Chunye Zhu, Qian Li, Miao Zhang, Quan Li and Yanming Ma
First-principles structural design of superhard materials
J. Chem. Phys. 138, 114101 (2013)
Surface reconstruction searching method:
- Shaohua Lu, Yanchao Wang, Hanyu Liu, Mao-sheng Miao and Yanming Ma
Self-assembled ultrathin nanotubes on diamond (100) surface
Nature Commun. 5, 3666 (2014)
Discussions about CALYPSO at:
For the Chinese, QQ group : 96259578(Full) or 295488187
For others, the google forum: CALYPSO Google Forum
CALYPSO Manual ( In English)
CALYPSO Manual ( In Chinese)
