Development on the integrated system of quantum multi component molecular theories and its application to protonics and positronics

量子多组分分子理论集成体系的发展及其在质子学和正电子学中的应用

• 批准号: 23350010
• 负责人: TACHIKAWA Masanori
• 金额: $ 12.9万
• 依托单位: Yokohama City University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 2011
• 资助国家: 日本
• 起止时间: 2011-04-01 至 2014-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-23350010/
• 关键词: 量子多成分系分子理論; プロトニクス; ポジトロニクス; 量子モンテカルロ法; 経路積分シミュレーション; プロト二クス; ポジトロ二クス

Recently, we have developed some first-principles approaches for multi-component systems including both electrons and nuclei (or positron) quantum-mechanically: Quantum multi-component molecular orbital, density functional theory, quantum Monte Carlo, and ab initio path integral methods. In this project, (1) we have developed the integrated system of quantum multi component molecular theories, that is, (i) development on the theories for more accurate and much larger systems and (ii) implementation for efficient parallel computing. Then, (2) we have applied (i) protonics and (ii) positronics systems.

近年来，我们发展了一些研究多组分体系的第一性原理量子力学方法：量子多组分分子轨道方法、密度泛函方法、量子Monte Carlo方法和从头算路径积分方法。在本项目中，（1）我们开发了量子多组分分子理论的集成系统，即（i）开发更准确、更大系统的理论;（ii）实现高效的并行计算。然后，（2）我们应用了（i）质子学和（ii）正电子学系统。

项目成果

Theoretical investigation of the binding of a positron to vibrational excited states of hydrogen cyanide molecule

正电子与氰化氢分子振动激发态结合的理论研究

• DOI: 10.1140/epjd/e2014-40799-9
• 发表时间: 2014
• 期刊: Euro. Phys. J. D
• 作者: K. Yamada;Y. Kawashima;M. Tachikawa;Yukiumi Kita and Masanori Tachikawa
• 通讯作者: Yukiumi Kita and Masanori Tachikawa

Theoretical Study on Isotope Effect for Phase Transition Temperature of Mixed K_3H_1-xD_x(SO_4)_2, Mixed (H_1-xD_x)_2SQ, Tritiated TKHS, and T_2SQ Crystals

同位素对混合K_3H_1-xD_x(SO_4)_2、混合(H_1-xD_x)_2SQ、氚化TKHS和T_2SQ晶体相变温度影响的理论研究

• 发表时间: 2012
• 期刊: Ferroelectrics
• 影响因子: 0.8
• 作者: Kazuhisa Wada;Takashi Takeda;Hidetoshi Kawai;Ryo Katoono;Kenshu Fujiwara;Takanori Suzuki;T. Ishimoto and M. Tachikawa
• 通讯作者: T. Ishimoto and M. Tachikawa

Theoretical analysis of correlation between ionization threshold fluence in IR-MALDI and IR absorption spectrum of matrix molecules

IR-MALDI电离阈注量与基质分子红外吸收光谱相关性的理论分析

• 发表时间: 2012
• 期刊: Int. J. Quant. Chem.
• 作者: M. Hatakeyama;T. Mashiko;H. Hazama;K. Awazu;and M. Tachikawa
• 通讯作者: and M. Tachikawa

横浜市立大学大学院生命ナノシステム科学研究科量子物理化学研究室

横滨市立大学生命纳米系统科学研究生院量子物理化学实验室

Theoretical study of the reversible photoconversion mechanism in Dronpa

卓巴可逆光转换机制的理论研究

• 发表时间: 2011
• 期刊: Procedia Comput. Sci.
• 作者: J. Koseki;Y. Kita;U. Nagashima;and M. Tachikawa
• 通讯作者: and M. Tachikawa