High-dimensional quantum simulations performed with the ML-MCTDH method: Applications to difluorobenzene cations and surface scattering

使用 ML-MCTDH 方法进行高维量子模拟：在二氟苯阳离子和表面散射中的应用

• 批准号: 222326522
• 负责人: Professor Dr. Hans-Dieter Meyer
• 金额: --
• 依托单位: Forschungsgruppe Theoretische Chemie
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2012
• 资助国家: 德国
• 起止时间: 2011-12-31 至 2013-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/222326522?language=en
• 关键词: dimensional; quantum; simulations; performed; ML

In this project, we aim to apply the efficient multilayer multiconfiguration timedependent Hartree (ML-MCTDH) wavepacket propagation algorithm to:(1) full-dimensional quantum dynamics of the multistate multimode vibronic model of all three difluorobenzene cation isomers (i. e. o-, m-, and p-difluorobenzene cations) in the five lowest-lying doublet electronic states (subproject 1). Photoabsorption- und MATI-spektra will be simulated.(2) A system-bath model for describing atom or molecule surface scattering including a phonon bath (subproject 2). The energy transfer will be investigated and sticking probabilities will be calculated.Both problems (subprojects 1 and 2) in the present project are very suitable for the ML-MCTDH method, which has been proven to be successful in quantum dynamics calculations of systems with a large number of degrees of freedom. It is in fact the ML-MCTDH method which links the two subprojects. This very powerful method has to be further developed and adapted to relevant problems.

在这个项目中，我们的目标是将有效的多层多构型时变Hartree （ML-MCTDH）波包传播算法应用于：(1)所有三种二氟苯阳离子异构体（即o-， m-和对二氟苯阳离子）在五个最低电子态（子项目1）中的多态多模振动模型的全维量子动力学。模拟光吸收光谱和mti光谱。(2)描述原子或分子表面散射的系统浴模型，包括声子浴（子项目2）。将研究能量传递并计算粘滞概率。本课题中的两个问题（子项目1和子项目2）都非常适合使用ML-MCTDH方法，该方法已被证明在具有大量自由度的系统的量子动力学计算中是成功的。实际上是ML-MCTDH方法连接了两个子项目。这种非常强大的方法需要进一步发展，并适应相关问题。

项目成果

Full dimensional quantum-mechanical simulations for the vibronic dynamics of difluorobenzene radical cation isomers using the multilayer multiconfiguration time-dependent Hartree method.

• DOI: 10.1063/1.4755372
• 发表时间: 2012-10
• 期刊: The Journal of chemical physics
• 作者: Qingyong Meng;S. Faraji;O. Vendrell;H. Meyer

A multilayer MCTDH study on the full dimensional vibronic dynamics of naphthalene and anthracene cations.

• DOI: 10.1063/1.4772779
• 发表时间: 2013-01
• 期刊: The Journal of chemical physics
• 作者: Qingyong Meng;H. Meyer

A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide.

• DOI: 10.1063/1.4896201
• 发表时间: 2014-09
• 期刊: The Journal of chemical physics
• 作者: Qingyong Meng;H. Meyer

MCTDH study on vibrational states of the CO/Cu(100) system.

• DOI: 10.1063/1.4826258
• 发表时间: 2013-10
• 期刊: The Journal of chemical physics
• 作者: Qingyong Meng;H. Meyer