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

该奖项将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。他们的研究以前是由NSF资助的。int - 8713123。这些科学家和他们的研究小组成员将继续处理除能量以外的其他性质的有效算子，以便为从头算准生成多体微扰方法（QDMBPT）的效用提供更灵敏的测试。他们将继续发展计算偶极矩、跃迁偶极、对角线和非对角线自旋-轨道耦合、其他非绝热耦合、相对论修正等必要的方法。分子电子结构的从头算和半经验理论提供了两种不同的方法来确定所观察到的性质和电子结构之间的关系。目前的项目是一个从头开始的尝试，以发展数学工具，与分子性质可以计算。这两位科学家在合作研究中带来了互补的技能。弗里德博士将提供大部分的正式输入，与半经验方法的联系，并让学生做一些编程和实施应用。孙博士将负责算法和代码开发的复杂方面，并在形式理论和应用方面做出一些贡献。他们过去的合作非常成功。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。韩国参与该项目得到了韩国科学工程财团（KOSEF）的支持。

This award provides 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 24 months, a program of cooperative research on effective Hamiltonian theories of molecular electronic structure. Their research formerly was supported under NSF Grant No. INT-8713123. These scientists and members of their research groups will continue their treatment of effective operators for properties other than energy in order to provide a more sensitive test of the utility of ab initio quasidegenerate many-body perturbation methods (QDMBPT). They will continue to develop the necessary methods for calculating dipole moments, transition dipoles, diagonal and off-diagonal spin-orbit couplings, other nonadiabatic couplings, relativistic corrections, etc. The ab initio and semiempirical theories of molecular electronic structure provide two distinct approaches to determining the relationship between observed properties and electronic structure. The present project is an ab initio attempt to develop the mathematical tools with which molecular properties can be calculated. The two scientists bring complementary skills to bear on the collaborative research. Dr. Freed will provide much of the formal input, the connections with semiempirical methods, and the students to do some of the programming and carry out the applications. Dr. Sun will supervise the sophisticated aspects of algorithm and code development, with some contributions to formal theory and applications. Their past collaboration has been highly successful. 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. Korean participation in the project is supported by the Korea Science and Engineering Foundation (KOSEF).