题目：Structure prediction with USPEX: How and why it works?

　　主讲人：Prof. Artem R. Oganov  (Stony Brook University, USA)

　　时　间：7月17日（周四）下午14：00

　　地　点：师昌绪楼 403 会议室

　　报告简介：

　　Among the multitude of methods implemented in the USPEX code, we will discuss two most powerful ones - evolutionary algorithm USPEX [1-3] and evolutionary metadynamics [4]. For USPEX, we will present:

　　-the initialization scheme,

　　-basic variation operators,

　　-fingerprint theory and local order parameters,

　　-extension to nanoparticles, surfaces, 2D-crystals, molecular crystals, and variable-composition systems.

　　We will show how evolutionary metadynamics can be used for mining low-energy metastable states, for obtaining ideas about phase transition mechanisms, and also for predicting stable structures. Its powerful recent extensions, the Generalized Evolutionary Metadynamics [Zhu et al., in prep.] will be demonstrated. 　

　　References

　　[1] Oganov A.R., Glass C.W., J.Chem.Phys. 124, 244704 (2006).

　　[2] Oganov A.R., Lyakhov A.O., Valle M., Acc. Chem. Res. 44, 227-237 (2011).

　　[3] Lyakhov A.O., Oganov A.R., Stokes H.T., Zhu Q., Comp. Phys. Comm. 184, 1172-1182 (2013).

　　[4] Zhu Q., Oganov A.R., Lyakhov A.O., Cryst.Eng.Comm. 14, 3596-3601 (2012).

　　欢迎所内广大职工及研究生前来交流！