Fundamental Study for Theoretical Design of Rare-Earth Containing Materials by Ultra-Accelerated Quantum Chemical Molecular Dynamics Method

2014 Fiscal Year Final Research Report

• Project/Area Number: 24360300
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Partial Multi-year Fund
• Section: 一般
• Research Field: Material processing/treatments
• Research Institution: Tohoku University
• Principal Investigator: HATAKEYAMA Nozomu 東北大学, 未来科学技術共同研究センター, 准教授 (50312666)
• Co-Investigator(Kenkyū-buntansha): MIYAMOTO Akira 東北大学, 未来科学技術共同研究センター, 教授 (50093076) ; TAKABA Hiromitsu 東北大学, 大学院工学研究科, 准教授 (80302769) ; MIURA Ryuji 東北大学, 未来科学技術共同研究センター, 助教 (00570897) ; SUZUKI Ai 東北大学, 未来科学技術共同研究センター, 助教 (40463781)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: シミュレーション工学 / 構造・機能材料 / 原子・分子物理学

Outline of Final Research Achievements

In order to develop novel manufacturing technologies which promote more effective use of rare-earth elements essential to various core industries of our country, it is necessary to understand the fundamental roles of rare-earth elements theoretically at the electronic and atomic level. In the present study, the world's first ultra-accelerated large-scale quantum dynamics simulation method oriented to a theoretical design of rare-earth containing materials has been successfully constructed by improving the convergence of the electronic state calculation of rare-earth elements about the originally-developed ultra-accelerated quantum chemical molecular dynamics simulator.

Free Research Field

応用物理学