物理大讲堂—名家系列讲座(二十三)

时间:2019-11-19    点击:

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:吉林大学物理学院

     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

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