Extended Static and Dynamic Self-Consistent Field Methods

马克·A·拉特纳教授得到了理论和计算化学项目的资助，用于研究静态和动态自洽场技术的扩展。建议的发展研究包括推广静态平均场技术以在优化的一般坐标下工作，使用特定的相关因子来克服静态关联引起的问题，以及在时间和空间上使用傅立叶方法来提高平均场计算的效率。应用研究将包括使用静态和动态方法研究弱相互作用分子团簇的寿命，弱结合分子的微扰研究，金属团簇中线形的工作，以及电子转移系统中的随时间变化的动力学。化学领域最新的激光光谱学进展极大地增加了我们对气相化学反应的速率、机理和产物分布的了解。这些进展对理论家提出了新的要求，即开发、实施和利用能够描述此类实验结果的理论工具，并预测不同条件下的反应行为。Ratner教授使用的平均场近似是处理这类量子多体问题的一种成功的理论方法。

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.