Title：Computational studies of structural phases of condensed matter

Speaker ：Roman Martonak, Physics and Informatics Comenius University in Bratislava

Time： October 26, 2019(Tuesday) ,9:30 AM

Venue：Central Campus, Tang Aoqing Building C, 603 Lecture Hall

Abstract：

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.