Static and Dynamic Self-Consistent Field Methods

静态和动态自洽场方法

• 批准号: 9414699
• 负责人: Mark Ratner
• 金额: $ 37.5万
• 依托单位: Northwestern University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-01-15 至 1998-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9414699&HistoricalAwards=false
• 关键词: Static; Dynamic; Self; Consistent; Field

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.

Mark A.教授西北大学化学系的拉特纳 大学，由理论和 计算化学程序，研究一些系统与耦合 通过使用静态和时间相关的平均场方法的模式。 这些方法正在扩展，特别是提供理论 研究具有实际意义的大型系统的能力。静态平均值 场技术正在使用微扰理论进行改进，而 动态或时间相关的技术正在扩展到包括 混合了量子力学和经典力学的处理。广泛 一系列的系统和性能，其中包括低能量激发 卟啉和肽的质子转移反应，以及簇合物 熔化，将用这些平均场方法进行研究。 拉特纳教授工作的主要关注点是复杂性的研究 与材料中的真实的问题直接相关的系统 科学和生物学。平均场方法，Ratner教授的主要 理论工具，包括使用各种类型的平均值 相互作用，并提供必要的简化， 这些真实的系统。事实证明，他们有能力 处理耦合模量子力学的静态和动态 系统.静态方法被用来研究生物系统 有趣的是，与时间有关的方法被用来研究动态 在固体、簇和溶液中的行为。