Institute of Physics (CCMS), Slovak Academy of Sciences

报告人简介：
Prof. Stich is head of CCMS (Center for Computational Materials Science) at the Institute of Physics of the Slovak Academy of Sciences. His work focuses on the borderline between atomic/molecular-scale computational physics, chemistry, and materials science. Prof. Stich has extensive experience in DFT and QMC modeling of electronic structure, is coauthor of the first applications of the Car-Parrinello molecular dynamics, first porting of DFT codes onto parallel platforms, as well as of the first truly large-scale applications of distributed DFT techniques. He got his PhD. degree at SISSA, Italy, 1989-1993 worked as a researcher at the Cavendish Laboratory, University of Cambridge, U.K. and 1994-1998 as a senior researcher at AIST in Tsukuba, Japan. In 2001 he got a full professorship at the University of Technology in Bratislava, Slovakia. 2007-2011 he served as director of the Institute of Physics of the Slovak Academy of Sciences.

报告一题目：Critical Importance and Modeling of van der Waals Interactions in DFT
报告摘要：
A brief outline of vdW-DFT methods will be given. These methods will then be applied to two very different systems, namelyto group VA/VIA [1] systems and oxidized copper surfaces [2]. These systems have been studied because of their relevance to nanotribology [3] and nanomanipulation [4].
Study of the 2d/3d group VA/VIA systems is based on cluster model with the quest to transfer the missing parts of correlationsinto extended systems.  These simple systems show surprising diversity of electronic properties ranging from more “metallic” to more “insulator” like, a property which needs to be captured in the approximate methods.
For the oxidized Cu(110) surface we provide strong evidence that the different reconstructed phases are stabilized by vdW interactions.

[1]J. Brndiar and I.？tich, J. Chem. Theor.Comput. 8, 2301 (2012).
[2] J. Bamidele , J. Brndiar , A. Gulans , L. Kantorovich , and I. ？tich,J. Chem. Theor. Comput.9, 5578 (2013).
[3] J. Brndiar, R. Turansky, D. Dietzel, A. Schirmeisen, and I. ？tich, Nanotechnology22, 085704 (2011).
[4] J. Bamidele, S.H. Lee, Y. Kinoshita, R. Turansky, Y. Naitoh, Y.J. Li, Y.  Sugawara, I. ？tich, L. Kantorovich,
NatureCommun. 5, 4476 (2014).

报告二题目：Quantum Monte Carlo Study of Transition Metal Organometallics
报告摘要:
A brief introduction into quantum Monte Carlo methods will be given followed by their application to half-sandwich and full-sandwich 1d organometallic clusters.
 Taking vanadium-benzene half-sandwich as an example [1], we find that, at variance with DFT results which favor either low- or high-spin state, depending on the functional used, QMC predicts degenerate energies for spin multiplicities 2, 4, and 6, irrespective of DFT functional used to fix the nodal hyper-surfaces. Our QMC results indicate that both DFT as well as experimental results may be strongly biased. We have also studied full-sandwich vanadium-benzene multi-decker clusters, VnBzn+1, n= 1-3 [2].  

[1] L. Horváthová, M. Dubecky, L. Mitas, I. ？tich,Phys. Rev. Lett. 109, 053001 (2012).
[2 L. Horváthová, R. Derian, L. Mitas, I. ？tich, Phys. Rev. B 90, 115414 (2014).

联 系 人：于冰（82649361）