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.

在本项目中，我们的目标是将高效的多层多配置时间相关 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）的多态多模电子振动模型的全维量子动力学- 和对二氟苯阳离子）在五个最低双线电子态（子项目 1）。将模拟光吸收和 MATI-spektra。(2) 用于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）。将研究能量转移并计算粘着概率。当前项目中的两个问题（子项目 1 和 2）都非常适合 ML-MCTDH 方法，该方法已被证明在具有大量的自由度。事实上，正是 ML-MCTDH 方法将这两个子项目联系起来。这种非常强大的方法必须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