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

该提案要求资金允许卡尔·F·博士。弗里德县 芝加哥大学化学系教授，与孙浩星博士合作， 釜山国立大学化学系， 24个月，一个有效的合作研究计划 分子电子结构的哈密顿理论。 的 合作者将开发必要的方法来计算 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， 分子系统 拟议研究的主旨涉及扩展 拟边生多体微扰理论（QDMBPT）处理 除了能量之外的其他属性。 分子量的计算 能量以外的其他性质通常提供更严格的测试， 电子结构计算的准确性 能量的计算。 合作者带来了免费的 技能承担的研究。 弗里德博士将提供大部分的 正式输入，包括与半经验方法的联系， 而孙博士将监督算法的复杂方面 和代码开发，对形式理论有一定贡献， 应用. 该项目与《公约》的目标有关， 美国--韩国合作科学计划，旨在增加 美国和韩国科学家之间的合作水平， 工程师通过科学信息，思想， 技能和技术，并通过合作解决 互利 该项目将增加一个国际合作社 Freed博士在NSF资助号CHE 8617480下的研究。

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.