Quantum Dynamics Study of Ultrafast Electron Transfer Reactions

新墨西哥州立大学的王浩斌获得了理论、模型和计算方法项目的奖励，他开发了统一的多层多配置时相关哈特里理论（ML-MCTDH），以模拟量子动力学以及包含可区分和不可区分粒子的复杂系统的平衡特性。这种方法发展的关键是在实际的变分计算中采用第二量化形式，并在这种表示中通过递归的分层展开来表示波函数。研究的主要重点是研究电子传递中的相关电子-核动力学，特别是(1)染料-半导体界面（Graetzel太阳能电池）的超快电子传递和(2)通过分子结器件的电子传递。电子传递在太阳能电池和分子电子器件的能量转换等许多技术过程中起着重要作用。来自不同群体的研究人员为这个项目做出了贡献，包括来自代表性不足群体的本科生、社区大学生、研究生以及来自美国和欧洲领先研究团体的合作者。

Haobin Wang of New Mexico State University is supported by an award from the Theory, Models and Computational Methods program to develop unified multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) theory to simulate quantum dynamics as well as equilibrium properties for complex systems that contain both distinguishable and indistinguishable particles. The key to this method development is to employ the second quantization formalism in the actual variational calculation and to express the wave function by a recursive, layered expansion in this representation. A primary focus of the research projected involves the study of correlated electronic-nuclear dynamics in electron transport, in particular (1) The ultrafast electron transfer at dye-semiconductor interfaces (Graetzel solar cells) and (2) Electron transport through molecular junction devices.Electron transport plays an important role in many technological processes including energy conversion in solar cells and molecular electronic devices. A diverse group of researchers contribute to this project including undergraduates from under-represented groups, community college students, graduate students and collaborators from leading research groups in the U.S. and Europe.