Quantum Dynamics Study of Ultrafast Electron Transfer Reactions

超快电子转移反应的量子动力学研究

• 批准号: 1012479
• 负责人: Haobin Wang
• 金额: $ 40.5万
• 依托单位: New Mexico State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-09-01 至 2014-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1012479&HistoricalAwards=false
• 关键词: Quantum; Dynamics; Study; Ultrafast; Electron

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.

新墨西哥州州立大学的Haobin Wang获得了理论、模型和计算方法项目的奖项支持，开发统一的多层多配置时间相关Hartree（ML-MCTDH）理论，以模拟复杂系统的量子动力学和平衡性质，该系统包含可区分和不可区分的粒子。这种方法的发展的关键是在实际的变分计算中采用第二量子化形式主义，并在这种表示中通过递归的分层展开来表示波函数。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。