Static and Dynamic Self-Consistent Field Methods

西北大学化学系的Mark a . Ratner教授得到了理论与计算化学项目的资助，通过使用静态和时间相关的平均场方法研究了一些具有耦合模式的系统。这些方法正在得到扩展，特别是为研究具有实际意义的大型系统提供理论能力。静态平均场技术正在使用微扰理论得到改进，而动态或时间相关的技术正在扩展到包括混合量子力学和经典力学处理。广泛的系统和性质，包括卟啉和多肽的低能激发，质子转移反应和团簇熔化，都将用这些平均场方法进行研究。拉特纳教授的主要工作是研究与材料科学和生物学的实际问题直接相关的复杂系统。平均场方法，拉特纳教授的主要理论工具，涉及使用各种相互作用的平均值，并提供必要的简化来处理这些实际系统。结果表明，它们具有处理耦合模量子力学系统的静力学和动力学的能力。静态方法被用于研究生物感兴趣的系统，而时间相关方法被用于研究固体、簇和溶液中的动态行为。

Professor Mark A. Ratner at the Department of Chemistry, Northwestern University, is supported by a grant from the Theoretical and Computational Chemistry Program to study a number of systems with coupled modes through the use of static and time dependent mean field methods. These methods are being extended, especially to provide the theoretical capability to study large systems of practical interest. The static mean field techniques are being improved using perturbation theory, while the dynamic, or time dependent, techniques are being extended to include mixed quantum mechanical and classical mechanical treatments. A wide range of systems and properties, which include the low energy excitations of porphyrins and peptides, proton transfer reactions, and cluster melting, are to be studied with these mean field methods. The principal concern of Prof. Ratner's work is the study of complex systems which are directly connected to real problems in Materials Science and Biology. Mean field methods, Prof. Ratner's primary theoretical tools, involve using averages of various kinds of interactions and provide the essential simplification needed to treat these real systems. It has been shown that they have the capability to treat the statics and the dynamics of coupled mode quantum mechanical systems. Static methods are being used to study systems of biological interest while time-dependent methods are being used to study dynamic behavior in solids, in clusters, and in solutions.