U.S.-Korea Cooperative Research on Effective Hamiltonian Theories of Molecular Electronic Structure

本申请书要求资助芝加哥大学化学系Karl F. Freed博士与釜山国立大学化学系Hosung Sun博士进行为期24个月的关于分子电子结构的有效哈密顿理论的合作研究。合作者将开发计算分子系统中偶极矩、对角线和非对角线自旋轨道耦合、其他非绝热耦合、相对论修正等的必要方法。提出的研究的主要推力涉及准衍生多体微扰理论（QDMBPT）的扩展，以处理除能量以外的性质。计算分子的其他性质而不是能量，通常比计算能量更严格地检验电子结构计算的准确性。合作者为研究带来了互补的技能。Freed博士将提供大量的形式输入，包括与半经验方法的联系，而Sun博士将监督算法和代码开发的复杂方面，并对形式理论和应用做出一些贡献。该项目与美韩合作科学项目的目标相关，该项目旨在通过科学信息、思想、技能和技术的交流以及在互利问题上的合作，提高美韩科学家和工程师之间的合作水平。这个项目将为弗利德博士的研究增加一个国际合作的维度。CHE8617480。

This proposal requests funds to permit Dr. Karl F. Freed, Department of Chemistry, University of Chicago, to pursue with Dr. Hosung Sun, Department of Chemistry, Pusan National University, for a period of 24 months, a program of cooperative research on effective Hamiltonian theories of molecular electronic structure. The collaborators will develop the necessary methods for calculating dipole moments, diagonal and off-diagonal spin orbit couplings, other non-adiabatic couplings, relativistic corrections, etc. in molecular systems. The major thrust of the proposed research involves the extension of quasidegenerate many-body perturbation theory (QDMBPT) to treat properties other than energy. The calculation of molecular properties other than energy often provides a more stringent test of the accuracy of electronic structure calculations than does calculation of the energy. The collaborators bring complimentary skills to bear on the research. Dr. Freed will provide much of the formal input including the connections with semiempirical methods, while Dr. Sun will supervise the sophisticated aspects of algorithm and code development with some contributions to formal theory and applications. This project is relevant to the objectives of the U.S.-Korea Cooperative Science Program which seeks to increase the level of cooperation between U.S. and Korean scientists and engineers through the exchange of scientific information, ideas, skills, and techniques and through collaboration on problems of mutual benefit. This project will add an international cooperative dimension to Dr. Freed's research under NSF Grant No. CHE8617480.