First Principles Quantum Molecular Dynamics: Density Matrix Theory and Computational Aspects

量子分子动力学第一原理：密度矩阵理论和计算方面

• 批准号: 9877192
• 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: Standard Grant
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-07-01 至 2002-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9877192&HistoricalAwards=false
• 关键词: First; Principles; Quantum; Molecular; Dynamics

David Micha of the University of Florida is supported by the Theoretical and Computational Chemistry Program to pursue density matrix approaches to first principle quantum dynamics of molecular interactions. New techniques will combine time-dependent Hartree-Fock theory with eikonal methods for nuclear motion. Computational algorithms will be developed to calculate time-evolution of electronic state populations, spin-orbit recoupling, and state-to-state cross sections. Applications include femtosecond dynamics and spectra of electronic rearrangement in gas-phase collisions and at solid surfaces. This theory aims to provide new insight, concepts, and predictive computational tools to deal with collision-induced and photoinduced electronic transitions in molecules. Its computational implementation generates electronic potential energies, their couplings, and transition dipoles for studies of dynamical phenomena. It will aid in the interpretation of recent novel experiments involving femtosecond chemistry, stimulated emission of transient species, and spectroscopy of solvated species.

佛罗里达大学的 David Micha 在理论和计算化学项目的支持下，致力于研究分子相互作用第一原理量子动力学的密度矩阵方法。 新技术将把时间相关的 Hartree-Fock 理论与核运动的 eikonal 方法结合起来。 将开发计算算法来计算电子态总体的时间演化、自旋轨道重耦合和态与态横截面。 应用包括飞秒动力学以及气相碰撞和固体表面电子重排的光谱。 该理论旨在提供新的见解、概念和预测计算工具来处理分子中碰撞诱导和光诱导的电子跃迁。其计算实现生成电子势能、它们的耦合和跃迁偶极子，用于动力学现象的研究。 它将有助于解释最近涉及飞秒化学、瞬态物质受激发射和溶剂化物质光谱学的新颖实验。