报告题目：Computational studies of structural phases of condensed matter

报 告 人 ：Roman Martonak

　　　　　Physics and Informatics Comenius University in Bratislava

报告时间：2019年11月26日（星期二）上午9:30

报告地点：前卫南区唐敖庆楼C区603报告厅

报告摘要：

In my talk I will present results of several studies conducted in my group employing various ab initio and classical computational techniques, focusing mainly on high-pressure properties of condensed matter. I will start with metadynamics based simulations of structural phase transitions in crystals and illustrate them on examples of MoS2 and N2. I will further present several applications of evolutionary search to systems such as CS2, SiS2, MoTe2 and BaBiO3 and will show some interesting structural predictions. I will also show an ab initio molecular dynamics study of structural evolution of amorphous polymeric nitrogen upon decompression. Finally I will show a recent Path Integral Monte Carlo study of crossover between classical and quantum ripples in graphene.

举办单位：36365线路检测中心

　　　　　计算物理方法与软件创新中心

　　　　　超硬材料国家重点实验室

　　　　　吉林省物理学会