Computational modelling and control of long-lived electronic coherence: towards quantum dynamics of macro-systems

长寿命电子相干性的计算建模和控制：走向宏观系统的量子动力学

• 批准号: 357034241
• 负责人: Professor Dr. Hans-Dieter Meyer
• 金额: --
• 依托单位: Institut des Sciences Moléculaires dOrsay - UMR 8214
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2017
• 资助国家: 德国
• 起止时间: 2016-12-31 至 2019-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/357034241?language=en
• 关键词: Computational; modelling; control; long; lived

We plan to improve the "Multi-Layer Multiconfiguration Time-Dependent Hartree" (ML-MCTDH) algorithm (e.g. by spawning) to be able to solve systems of biological interest. It has been argued that even in such large systems quantum effects can play a decisive role, and a full quantum treatment is thus required. We also will work on improving the model Hamiltonians of the systems of interest.The code developments (in particular ML-spawning) will be tested and benchmarked to full dimensional model Hamiltonians of butatriene and Bis(methylene) adamantly (BMA) radical cations. After that we will apply the new technology to study the electron transfer mechanism in spin-boson and improved model Hamiltonians for Arabidopsis thaliana cryptochrome (ArCry) and Photosynthetic Harvesting System (PHS) complexes.

我们计划改进“多层多配置时间依赖性 Hartree”（ML-MCTDH）算法（例如通过生成），以便能够解决具有生物学意义的系统。有人认为，即使在如此大的系统中，量子效应也可以发挥决定性作用，因此需要完整的量子处理。我们还将致力于改进感兴趣系统的哈密顿量模型。代码开发（特别是 ML 生成）将针对丁三烯和双（亚甲基）金刚烷 (BMA) 自由基阳离子的全维模型哈密顿量进行测试和基准测试。之后，我们将应用新技术研究拟南芥隐花色素（ArCry）和光合收获系统（PHS）复合体的自旋玻色子中的电子转移机制以及改进的哈密顿量模型。

项目成果

Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions.

通过未占用单粒子函数的动态（即生成）最佳选择来正则化 MCTDH 运动方程

• DOI: 10.1063/5.0035581
• 发表时间: 2020
• 期刊: The Journal of chemical physics
• 作者: D. Mendive-Tapia;H.-D. Meyer
• 通讯作者: H.-D. Meyer