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.

最近，我们开发了一些用于包括电子和原子核（或正电子）量子力学的多组分系统的第一性原理方法：量子多组分分子轨道、密度泛函理论、量子蒙特卡罗和从头算路径积分方法。在这个项目中，（1）我们开发了量子多组分分子理论的集成系统，即（i）开发更准确和更大系统的理论，以及（ii）实现高效并行计算。然后，（2）我们应用了（i）质子学和（ii）正电子学系统。

项目成果

Vibrational enhancement of positron affinities for nonpolar carbon dioxide and carbon disulfide molecules : Multi- component molecular orbital study for vibrational excited states

非极性二氧化碳和二硫化碳分子的正电子亲和力的振动增强：振动激发态的多组分分子轨道研究

• DOI: 10.1002/qua.24111
• 发表时间: 2013
• 期刊: International Journal of Quantum Chemistry
• 影响因子: 2.2
• 作者: Katsuhiko Koyanagi;Yukiumi Kita;and Masanori Tachikawa
• 通讯作者: and Masanori Tachikawa

Theoretical Study on the Phase Transition and the H/D Isotope Effect of Squaric Acid

方酸相变及H/D同位素效应的理论研究

• 发表时间: 2012
• 期刊: Ferroics and Multiferroics (Periodical of Solid State Phenomena)
• 作者: K. Koyasu;T. Ohtaki;and F. Misaizu;T. Ishimoto and M. Tachikawa
• 通讯作者: T. Ishimoto and M. Tachikawa

Path integral simulation for hydrogen bonded systems: Protonic quantum nature and H/D isotope effect

氢键系统的路径积分模拟：质子量子性质和 H/D 同位素效应

• 发表时间: 2011
• 作者: 藤田雅大;斎藤雅一;Masanori Tachikawa
• 通讯作者: Masanori Tachikawa

Temperature dependence of self-assembled molecular capsules consisting of gear-shaped amphiphile molecules with molecular dynamics simulations

通过分子动力学模拟研究由齿轮状两亲分子组成的自组装分子胶囊的温度依赖性

• 发表时间: 2012
• 期刊: Int. J. Quant. Chem.
• 作者: J. Koseki;Y. Kita;S. Hiraoka;U. Nagashima;and M. Tachikawa
• 通讯作者: and M. Tachikawa

Quantum chemical investigation of the Doppler broadening of positron annihilation radiation spectra in polymers

聚合物中正电子湮灭辐射光谱多普勒展宽的量子化学研究

• 发表时间: 2013
• 期刊: Chinese Journal of Physics
• 影响因子: 5
• 作者: Katsuhiko Koyanagi;Yukiumi Kita;Kiminori Sato;Yoshinori Kobayashi;and Masanori Tachikawa
• 通讯作者: and Masanori Tachikawa