報告題目：Large -scale density-functional calculations in real space scheme and its application to surfaces, interfaces and two-dimens ional materials
報 告 人：押山 淳教授 日本名古屋大學
報告時間：5月31日（周五）10點30分
報告地點：數學樓一樓第二報告廳
報告摘要：
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).
報告人簡介：
押山淳，日本築波大學教授、IEEE高級會員、電化學會會員、日本社會應用物理學會會員、材料研究學會會員、日本物理學會會員、日本表面科學學會會員、半導體科學和技術專家，開發了半導體表面，界面和納米結構的新物理概念，在國際高水平雜志發表論文200餘篇。曾獲得JSAP最佳論文獎，賽爾特成就獎等。
