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

• 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

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，开发了新的理论和计算方法来描述多原子系统中由碰撞或光吸收引起的电子重排现象的飞秒动力学。本研究涉及量子和经典自由度的耦合，重点是介质效应：耗散和涨落力以及延迟耗散对分子光谱和动力学的作用。为此，将密度算符理论和时变多电子方法相结合，以产生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。密度矩阵传播的计算方法和相关的计算机程序将为此应用而开发。理论结果将与超快光谱的实验值进行比较，包括瞬态光谱和分子状态的光学控制。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，这在太阳能发电和燃料生产中很重要。计算方法将适用于生物分子和光生物学的动力学，例如视觉、光合作用和组织的辐射损伤。将组织会议，将研究生的研究与教育结合起来，并传播跨学科的成果。