Dissipative Quantum Molecular Dynamics: Density Matrix Theory and Computational Aspects

耗散量子分子动力学：密度矩阵理论和计算方面

基本信息

批准号：
0607913
负责人：
David Micha
金额：
$ 34.5万
依托单位：
University of Florida
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2006
资助国家：
美国
起止时间：
2006-08-15 至 2010-07-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=0607913&HistoricalAwards=false
关键词：
Dissipative Quantum Molecular Dynamics Density

项目摘要

David Micha of the University of Florida is supported by the Theoretical and Computational Chemistry Program to develop new theoretical and computational methods to describe the femtosecond dynamics of localized phenomena in many-atom systems where electronic rearrangement is induced by collisions or by light absorption. This research deals with the coupling of quantum and classical-like degrees of freedom with emphasis on medium effects: the role of dissipation and fluctuation forces and of delayed dissipation on molecular spectra and dynamics. For this purpose, density operator theory and time-dependent many-electron methods will be combined to generate needed electronic potential energies and their couplings, and electric transition dipoles during interactions. Computational methods for propagation of density matrices and related computer programs will be developed for the applications. Theoretical results will be compared with experimental values from ultrafast spectroscopy including transient spectra and optical control of molecular states.This research has the potential to impact a number of areas including the development of new materials for photocells and photoelectrodes, which are important in solar energy utilization for electricity and fuels production. The computational methods will be applicable to dynamics of biomolecules and photobiology, for example vision, photosynthesis, and radiation damage of tissue. Conferences will be organized to integrate research and education of graduate students, and to disseminate interdisciplinary results.

佛罗里达大学的 David Micha 在理论和计算化学项目的支持下开发新的理论和计算方法来描述多原子系统中局部现象的飞秒动力学，其中电子重排是由碰撞或光吸收引起的。这项研究涉及量子和类经典自由度的耦合，重点是介质效应：耗散力和涨落力以及延迟耗散对分子光谱和动力学的作用。为此，将结合密度算子理论和时间相关的多电子方法来生成所需的电子势能及其耦合，以及相互作用过程中的电跃迁偶极子。将为这些应用开发密度矩阵传播的计算方法和相关计算机程序。理论结果将与超快光谱学的实验值进行比较，包括瞬态光谱和分子态的光学控制。这项研究有可能影响许多领域，包括光电池和光电极新材料的开发，这对太阳能利用很重要用于电力和燃料生产。计算方法将适用于生物分子动力学和光生物学，例如视觉、光合作用和组织的辐射损伤。将组织会议以整合研究生的研究和教育，并传播跨学科成果。