报告题目：Large -scale density-functional calculations in real space scheme and its application to surfaces, interfaces and two-dimens ional materials

报 告 人：押山 淳教授 日本名古屋大学

报告时间：5月31日（周五）10点30分

报告地点：数学楼一楼第二报告厅

报告摘要：

Facing current and future massively parallel architecture of supercomputers, we need to make close collaboration between the fields of physical science and computer science. Such collaboration we name COMPUTICS is already in progress (http://computics-material.jp/index-e.html). I here explain an example of such collaboration which allows us to perform total-energy electronic-structure calculations based on the density-functional theory (DFT) in the real-space scheme for tens-of-thousands-atom systems and also the real-space Car-Parrinello Molecular Dynamics simulations for thousands-of-atom systems. I first explain how we are able to perform such large-scale computations efficiently in our code named RSDFT. Recent development of the device simulation combined with the non-equilibrium Green’s function (NEGF) method and its application to Si nanowire MOSFETs are also reported.

As examples of the application to materials science, I will discuss (1) the localization of Dirac electrons induced by moire pattern in twisted bilayer graphene, (2) intrinsic carrier traps near SiC/SiO2 interfaces, (3) ammonia decomposition and N incorporation on epitaxially grown GaN films, and possibly (4) the formation of amorphous systems with thousands of atoms.

In collaboration with J.-I Iwata (Advance Soft), D. Takahashi (U Tsukuba), G. Milnikov (Osaka U), N. Mori (Osaka U), K. Uchida (Kyoto Inst Tech), Y.-i. Matsushita (Tokyo Inst Tech), K. M. Bui (Nagoya U), M. Boero (Strasbourg U), and K. Shiraishi (Nagoya U).

报告人简介：

   押山淳，日本筑波大学教授、IEEE高级会员、电化学会会员、日本社会应用物理学会会员、材料研究学会会员、日本物理学会会员、日本表面科学学会会员、半导体科学和技术专家，开发了半导体表面，界面和纳米结构的新物理概念，在国际高水平杂志发表论文200余篇。曾获得JSAP最佳论文奖，赛尔特成就奖等。