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2014 Fiscal Year Final Research Report

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

Research Project

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Project/Area Number 24360300
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypePartial Multi-year Fund
Section一般
Research Field Material processing/treatments
Research InstitutionTohoku 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

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Published: 2016-06-03  

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