Extended Static and Dynamic Self-Consistent Field Methods

Mark A.教授拉特纳得到了 理论和计算化学计划，研究一个 静动态自洽场的扩张 法 拟议的发展研究包括 静态平均场技术的推广 优化一般坐标，使用特定相关性 克服静态相关性引起的问题的因素，以及 利用傅立叶方法在时间和空间上增加了 平均场计算的效率。 应用研究 将包括弱相互作用分子的寿命研究 集群使用静态和动态的方法，微扰 研究弱结合分子，研究金属中的线形 团簇和电子转移中的时间相关动力学 系统. %%% 近年来激光光谱学领域的新进展 化学极大地增加了我们对速率的了解， 气相化学反应机理及产物分布 反应. 这些进步对 理论家开发，实施和利用理论工具 能够描述这些实验的结果，并 预测不同条件下的反应行为。 拉特纳教授使用的平均场近似是一种 成功的理论方法来处理量子 很多这类的身体问题。

Professor Mark A. Ratner is supported by a grant from the Theoretical and Computational Chemistry Program to study an extension of the static and dynamic self-consistent field technique. Proposed development research includes the generalizaiton of static mean field techniques to work in optimized general coordinates, the use of specific correlation factors to surmount problems caused by static correlations, and the use of Fourier methods in time and space to increase the efficiency of mean field calculations. Applications research will include lifetime studies of weakly interacting molecular clusters using both static and dynamic methods, perturbative studies of weakly bound molecules, work on lineshapes in metal clusters, and time dependent dynamics in electron transfer systems. %%% Recent elegant laser spectroscopic advances in the field of chemistry have greatly increased our knowledge of the rates, mechanisms, and the product distributions in gas phase chemical reactions. These advances have placed new demands upon the theorist to develop, implement, and utilize theoretical tools capable of describing the results of such experiments, and to predict the behavior of reactions under differing conditions. The mean field approximation used by Professor Ratner is one successful theoretical approach to dealing with the quantum many body problems of this type.