[계산과학연구센터 초청 세미나 안내] CNRS (Strasbourg)의 Carlo Massobrio 박사, 7.21(목) 16:30 ~ 17:30, 국제협력관 1회의실
2016년 7월 21일(목), 아래와 같이 프랑스 CNRS (Strasbourg)의 Carlo Massobrio 박사님(CNRS의 계산 그룹 책임자)을 모시고 세미나를 개최합니다.
많은 관심과 참여 부탁드립니다.
일시: 2016년 7월 21일 (목) 16:30~17:30
장소: 국제협력관 1회의실
문의: 계산과학연구센터 한상수 (5441)
First-principles molecular dynamicsof glassy structures
Institut de Physique et Chimie des Matériaux de Strasbourg, 23 Rue du Loess, BP 43, F-67034 Strasbourg, France
The talk will be devoted to a description of methodological tools and results obtained therewith when employing first-principles molecular dynamics to model topological properties of glasses [1-6]. A strong focus will be given to the correlation between structural and electronic features that is inherent in the application of density functional theory related methods to the optimization and evolution with temperature of disordered systems. Most of our research efforts have highlighted chalcogenide systems and issues related to intermediate range order, chemical disorder, identification of structural motifs and establishment of robust predictive power for underlying theoretical scheme (appropriate use of exchange-correlation functionals). We employ the Wannier center analysis to assess changes in the iono-covalent properties of this materials (see Fig.1). Quite recently, we have extended our studies to the atomic-scale understanding of ternary phase-change materials, by providing a precise description of topologies not accessible to experimental measurements. We have also considered pressure effects as a way to inducing structural transformations.