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

我们计划改进“多层多配置时间相关哈特树”（ML-MCTDH）算法（例如通过产卵），以便能够解决生物学感兴趣的系统。有人认为，即使在这样的大系统中，量子效应也可以发挥决定性的作用，因此需要全面的量子处理。我们还将致力于改进感兴趣的系统的模型哈密顿量。代码开发（特别是ML-产卵）将被测试和基准化为全维模型哈密顿量的丁三烯和双（亚甲基）金刚烷（BMA）自由基阳离子。之后，我们将应用这一新技术研究自旋玻色子中的电子转移机制，并对拟南芥隐花色素（ArCry）和光合收获系统（PHS）复合体的电子转移模型进行改进。

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.