Molecular Electronic Structure Theory: Applications and Methods

佐治亚大学的Fritz Schaefer得到了理论和计算化学计划的支持，继续研究量子化学技术的发展及其在各种项目中的应用。在该项目的第一部分，Schaefer正在开发一种多参考耦合团簇(MR-CC)方法，用于理解化学反应、过渡金属、激发态和其他困难的体系。在第二和第三部分，正在进行涉及GaN纳米结构设计和氨基酸参数开发的应用项目。这项工作在研究生培训和对与新兴技术，特别是纳米技术有直接关系的系统的理论调查方面都产生了更广泛的影响。

Fritz Schaefer of the University of Georgia is supported by the Theoretical and Computational Chemistry program to continue his research into the development of quantum chemical techniques and their application to a variety of projects. In the first part of this project, Schaefer is developing a multi-reference coupled-cluster (MR-CC) method for use in understanding chemical reactions, transition metals, excited states and other difficult systems. In the second and third parts, application projects involving the design of GaN nanostructures and the development of parameters for amino acids are being pursued. This work is having a broader impact both in terms of the training of graduate students and in terms of the theoretical investigation of systems that have immediate relevance to emerging technologies, particularly nanotechnology.