Development of dynamical simulation method for quantum liquids and its extension to identical particle systems

量子液体动力学模拟方法的发展及其对相同粒子系统的扩展

• 批准号: 21750001
• 负责人: NAKAYAMA Akira
• 金额: $ 2.91万
• 依托单位: Hokkaido University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Young Scientists (B)
• 财政年份: 2009
• 资助国家: 日本
• 起止时间: 2009 至 2011
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-21750001/
• 关键词: 理論化学; 量子動力学; 量子ダイナミクス; 量子流体; 時間相関関数; 同種粒子

We have developed a novel approach to calculate time correlation functions for quantum liquids with the ultimate goal of obtaining numerically exact solutions. This method is based on the cluster expansion technique and the complex-time propagator of the whole system is constructed by those of a few particles systems, which are evaluated quite accurately. We have applied this method to time correlation functions of liquid para-hydrogen and liquid helium and succeeded in obtaining converged results for relatively short-time regions. The extension to identical particle systems(Bose and Fermi particles) is also carried and the effects of particle exchanges on the time correlation functions are examined in detail.

我们开发了一种新的方法来计算量子液体的时间相关函数，最终目标是获得精确的数值解。该方法基于团簇展开技术，由若干粒子系统的复时间传播子构造整个系统的复时间传播子，并对其进行了较为精确的估计。我们将该方法应用于液态氢和液氦的时间相关函数，并成功地获得了相对短时间区域的收敛结果。将其推广到相同粒子系统（玻色粒子和费米粒子），并详细考察了粒子交换对时间相关函数的影响。

项目成果

Efficient sampling for ab initio Monte Carlo simulations of molecular clusters using an auxiliary potential energy surface

使用辅助势能面对分子簇进行从头蒙特卡罗模拟的有效采样

• 发表时间: 2010
• 作者: 竹内勝彦;一戸雅聡;関口章;A.Nakayama
• 通讯作者: A.Nakayama

Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface

使用插值势能面对分子簇进行从头蒙特卡罗模拟的有效采样

• 发表时间: 2009
• 期刊: J. Chem. Phys.
• 作者: A. Nakayama;N. Seki;and T. Taketsugu
• 通讯作者: and T. Taketsugu

Ultrafast Nonradiative Decay of Electronically Excited States of Malachite Green: Ab Initio Calculations

• DOI: 10.1021/jp203415m
• 发表时间: 2011-08-18
• 期刊: JOURNAL OF PHYSICAL CHEMISTRY A
• 影响因子: 2.9
• 作者: Nakayama, Akira;Taketsugu, Tetsuya
• 通讯作者: Taketsugu, Tetsuya

Computational study of relaxation pathways in electronically excited states of dye molecules in the gas and solution phases

气相和溶液相染料分子电子激发态弛豫路径的计算研究

• 发表时间: 2011
• 作者: Hirohisa Ohmiya;Umi Yokobori;Yusuke Makida;Masaya Sawamura;A.Nakayama
• 通讯作者: A.Nakayama

Competing effects of rare gas atoms in matrix isolation spectroscopy: A case study of vibrational shift of BeO in Xe and Ar matrices

基质隔离光谱中稀有气体原子的竞争效应：以 Xe 和 Ar 基质中 BeO 振动位移为例

• 发表时间: 2012
• 期刊: J. Chem. Phys.
• 作者: A. Nakayama;K. Niimi;Y. Ono;and T. Taketsugu
• 通讯作者: and T. Taketsugu