Static and Dynamic Self-Consistent Field Methods

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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.