Density-Functional Approach to Atomic and Electronic Structures and their Dynamics in Nano-Structures

2014 Fiscal Year Final Research Report

• Project Area: Materials Design through Computics: Complex Correlation and Non-equilibrium Dynamics
• Project/Area Number: 22104005
• Research Category: Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: The University of Tokyo
• Principal Investigator: OSHIYAMA Atsushi 東京大学, 工学(系)研究科(研究院), 教授 (80143361)
• Co-Investigator(Kenkyū-buntansha): MIYAZAKI Tsuyoshi 物質材料研究機構, 理論計算科学ユニット, グループリーダー (50354147) ; TSUCHIDA Eiji 産業技術総合研究所, ナノシステム研究部門, 主任研究員 (50357521) ; OZAKI Taisuke 東京大学, 物性研究所, 教授 (70356723)
• Co-Investigator(Renkei-kenkyūsha): IWARA Junichi 東京大学, 大学院工学系研究科, 特任講師 (70400695) ; UCHIDA Kazuyuki 東京大学, 大学院工学系研究科, 助教 (10393810) ; SHIGETA Yasuteru 筑波大学, 数理物質系, 教授 (80376483)
• Project Period (FY): 2010-04-01 – 2015-03-31
• Keywords: 密度汎関数理論 / 実空間手法 / ナノ構造・材料 / シリコン・ナノワイヤー / グラフェン / 京コンピューター / 量子論

Outline of Final Research Achievements

The main purpose of this project is to develop the density-functional approach which enables us to perform more accurate and larger scale static and dynamical calculations on massively parallel architecture computers, to clarify underlying physics and chemistry in phenomena in nano-materials and structures. We have adopted a real-space scheme as a principal methodology to solve the Euler equation in the density-functional theory (DFT). Thorough the computations using these calculation schemes on the K computer at Kobe, Japan and also on other multi-core parallel architecture computers, We have clarified and predicted various properties in nano-materials and structures. In particular, ACM Gordon Bell Prize in 2011 was awarded to our real-space DFT calculations for silicon nanowires consisting of more than 100,000 atoms. The obtained results in this project are disseminated as 101 papers in scientific journals and presented in 31 invited talks of major international conferences.

Free Research Field

計算物性科学