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

David Micha在理论和计算化学计划的支持下，通过结合密度矩阵和依赖于时间的多电子处理来发展多原子系统的量子动力学理论。研究成果将提供原子模型，并根据分子光谱和动力学所需产生电子势能、耦合和电子跃迁偶极子。一个相关的研究目标是描述由碰撞或光吸收引起的电子重排的飞秒动力学和光谱，特别是对于含有一个碱原子和几个或多个稀有气体原子的系统。这一努力包括原子轨道的变化，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。在该项目中开发的知识和计算机软件将适用于与社会对环境和医学的关注有关的光化学和光生物学现象，以及利用太阳辐射生产能源。这项工程将积极推进少数民族研究生教育。米查还将继续组织泛美研讨会，有相当一部分拉美裔参与者参加。

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.