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

这项提案要求获得资金，允许芝加哥大学化学系Karl F.Freed博士与釜山国立大学化学系Hosung Sun博士进行为期24个月的合作研究计划，研究分子电子结构的有效哈密顿理论。合作者将开发必要的方法来计算分子系统中的偶极矩、对角和非对角自旋轨道耦合、其他非绝热耦合、相对论修正等。这项研究的主要内容包括扩展准简并多体微扰理论(QDMBPT)以处理能量以外的性质。与能量计算相比，分子性质的计算通常对电子结构计算的准确性提供了更严格的测试。合作者为这项研究带来了互补的技能。弗里德博士将提供大部分正式的输入，包括与半经验方法的联系，而孙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计划的目标相关，该计划旨在通过交流科学信息、想法、技能和技术以及通过在互利问题上的合作来提高美国和韩国科学家和工程师之间的合作水平。该项目将为弗里德博士在美国国家科学基金会资助下的研究增加一个国际合作层面。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.