Quantum Dynamics of Many-Atom Systems: Density Matrix Theory and Computations

多原子系统的量子动力学：密度矩阵理论与计算

• 批准号: 0235137
• 负责人: David Micha
• 金额: --
• 依托单位: University of Florida
• 依托单位国家: 美国
• 项目类别: Continuing grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-02-01 至 2007-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0235137&HistoricalAwards=false
• 关键词: Quantum; Dynamics; Many; Atom; Systems

David Micha is supported by the Theoretical and Computational Chemistry Program to develop a theory of the quantum dynamics of the many-atom systems by combining density matrix and time-dependent many-electron treatments. Research outcomes will provide atomic models, and generate electronic potential energies, couplings, and electric transition dipoles as needed for molecular spectra and dynamics. A related research objective is to describe the femtosecond dynamics and spectra of electronic rearrangement induced by collisions or by light absorption, particularly for systems with an alkali atom and either a few or many noble gas atoms. This effort involves atomic orbital changes, multiplet and fine structure of atomic transitions, and similar transitions for molecular electronic states. The knowledge and computer software developed in this project will be applicable to phenomena in photochemistry and photobiology that are relevant to societal concerns about the environment and medicine, as well as energy production using solar radiation. Minority graduate education will be actively advanced in this project. Micha will also continue to coorganize Pan American workshops that involve a significant fraction of Hispanic participants.

大卫米查是由理论和计算化学程序的支持，以开发一个理论的量子动力学的多原子系统相结合的密度矩阵和时间依赖的多电子处理。 研究成果将提供原子模型，并产生电子势能，耦合和电过渡偶极子所需的分子光谱和动力学。 一个相关的研究目标是描述碰撞或光吸收引起的电子重排的飞秒动力学和光谱，特别是对于具有碱金属原子和少数或许多稀有气体原子的系统。 这一工作涉及原子轨道变化、原子跃迁的多重态和精细结构以及分子电子态的类似跃迁。 在这个项目中开发的知识和计算机软件将适用于光化学和光生物学中的现象，这些现象与社会对环境和医学的关注以及利用太阳辐射的能源生产有关。 在这个项目中，将积极推进少数民族研究生教育。 Micha还将继续共同组织泛美研讨会，其中涉及相当一部分西班牙裔参与者。