Quantum dynamics with multi configurational Ehrenfest approach

直到最近，量子动力学的方法才发展起来，可以模拟具有多个自由度的量子系统。多构型Ehrenfest （MCE）方法是为数不多的不需要近似就能求解多维时间相关Schrödinger方程的技术之一。它已被用于模拟光化学反应，共轭聚合物中的能量转移以及其他几个领域。在这个项目中，MCE将通过在其数值算法中引入新的特性来进一步发展。新的改进和发展将以所谓的自旋玻色子模型为基准，然后用于许多应用，如超快光动力学，光开关的二维光谱，光收集材料的量子动力学，生物分子的能量转移。我们还将研究MCE的可能扩展，以描述费米子系统和电子结构。该项目将支持我们在化学反应动力学和机理、计算和理论化学以及光-物质相互作用等研究领域的努力。由于该项目的实质性部分将集中在新的计算方法和算法的发展上，它也与数值分析和数学物理的主题有关。

Only recently the methods of Quantum Dynamics have been developed which can simulate quantum systems with many degrees of freedom. Multiconfigurational Ehrenfest (MCE) approach is among the handful of techniques which can solve multidimensional time dependent Schrödinger equation without approximations. It has been used to simulate photochemical reactions, energy transfer in conjugated polymers as well as in several other areas. In this project MCE will be developed further by introducing new features in its numerical algorithm. New improvements and developments will be benchmarked on the so called spin-boson model and after that used for a number of applications, such as ultrafast photodynamics, 2D spectroscopy of photo-switches, quantum dynamics in light harvesting materials, energy transfer in biological molecules. We will also look at possible extension of MCE to describe fermionic systems and electronic structure. The project will support our efforts in the research areas of Chemical Reaction Dynamics and Mechanisms, Computational and Theoretical Chemistry, and Light-Matter Interaction. As substantial part of the project will be focused on the development of new computational methods and algorithms it is also connected to the themes of Numerical Analysis and Mathematical Physics.