Speaker
Roman Martonak
Department of Experimental Physics Faculty of Mathematics, Physics and Informatics Comenius University in Bratislava
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.
Date&Time
2019.11.26 (TUE) AM 10:00
Location
Aoqing Tang building, C 603
