Studies on Structure Sampling and Non-Equilibrium Dynamics Using Ab-Initio Molecular Dynamics Methods

2014 Fiscal Year Final Research Report

• Project Area: Materials Design through Computics: Complex Correlation and Non-equilibrium Dynamics
• Project/Area Number: 22104006
• 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: TSUNEYUKI Shinji 東京大学, 理学(系)研究科(研究院), 教授 (90197749)
• Co-Investigator(Kenkyū-buntansha): OTANI Minoru 独立行政法人産業技術総合研究所, 研究員 (50334040) ; YOSHIMOTO Yoshihide 東京大学, 大学院情報理工学研究科, 准教授 (80332584) ; YAMAUCHI Jun 慶應義塾大学, 理工学部, 准教授 (90383984)
• Co-Investigator(Renkei-kenkyūsha): NAKAYAMA Takashi 千葉大学, 理学研究科, 教授 (70189075) ; SUGINO Osamu 東京大学, 物性研究所, 准教授 (90361659) ; MORIKAWA Yoshitada 大阪大学, 大学院工学研究科, 教授 (80358184) ; AKAGI Kazuto 東北大学, 原子分子材料科学高等研究機構, 准教授 (50313119) ; TATEYAMA Yoshitaka 独立行政法人物質, 材料研究機構・国際ナノアーキテクトニクス研究拠点, グループリーダー (70354149) ; SUWA Yuji 株式会社日立製作所, 日基礎研究所, 主任研究員 (20216500) ; GOHDA Yoshihiro 東京工業大学, 大学院総合理工学研究科, 准教授 (50506730)
• Project Period (FY): 2010-04-01 – 2015-03-31
• Keywords: 第一原理分子動力学法 / 熱伝導 / 非平衡ダイナミクス / 電極反応 / 原子間力モデル / モデリング

Outline of Final Research Achievements

This project is mainly dedicated to first-principles study on thermal physics and non-equilibrium dynamics in condensed matter. For long-time/large-scale simulation needed for the purpose, we developed "xTAPP", a highly parallelized and multi-functional program package for first-principles molecular dynamics simulation. We also developed an efficient scheme of modeling anharmonic interaction between atoms from first principles for accurate calculation of lattice thermal conductivity. For the simulation of electrochemical reaction, we extended the effective screening medium method previously proposed by one of our members, with which simulations of electrochemical reaction under arbitrary and constant bias voltage was realized. "xTAPP" and the program package "ALAMODE" for lattice thermal conductivity were published as open source codes.

Free Research Field

計算物質科学，物性理論