Quantum Dynamics Study of Ultrafast Electron Transfer Reactions

新墨西哥州州立大学的Haobin Wang获得了理论，模型和计算方法计划的奖项，以开发统一的多层多组态时间相关Hartree（ML-MCTDH）理论，以模拟包含可区分和不可区分粒子的复杂系统的量子动力学以及平衡特性。该方法开发的关键是在实际变分计算中采用第二量子化形式主义，并通过该表示中的递归分层展开来表达波函数。电子输运的相关电子-核动力学研究是本研究的主要方向之一，特别是（1）染料-半导体界面的超快电子输运（Graetzel太阳能电池）和（2）通过分子结器件的电子输运。电子输运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。 一组不同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，社区学院的学生，研究生和来自美国和欧洲领先研究小组的合作者。

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.