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

美韩合作研究有效的分子电子结构哈密顿理论

• 批准号: 9113106
• 负责人: Karl Freed
• 金额: $ 2.02万
• 依托单位: University of Chicago
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1992
• 资助国家: 美国
• 起止时间: 1992-09-01 至 1995-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9113106&HistoricalAwards=false
• 关键词: U.S.; Korea; Cooperative; Research; Effective

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).

该奖项提供资金允许芝加哥大学化学系 Karl F. Freed 博士与釜山大学化学系 Hosung Sun 博士进行为期 24 个月的有效哈密顿理论合作研究项目分子电子结构。 他们的研究以前得到了 NSF 拨款号 INT-8713123 的支持。 这些科学家及其研究小组的成员将继续对能量以外的属性的有效算子进行处理，以便对从头算准生成多体微扰方法（QDMBPT）的效用提供更灵敏的测试。 他们将继续开发计算偶极矩、跃迁偶极子、对角和非对角自旋轨道耦合、其他非绝热耦合、相对论校正等的必要方法。分子电子结构的从头算和半经验理论提供了两种截然不同的方法：确定观察到的特性和电子结构之间的关系。 本项目是从头开始尝试开发可以计算分子特性的数学工具。 两位科学家在合作研究中发挥了互补的技能。 弗里德博士将提供大量的正式输入、与半经验方法的联系，以及学生进行一些编程和执行应用。 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。 他们过去的合作非常成功。 该项目与美韩合作科学计划的目标相关，该计划旨在通过科学信息、思想、技能和技术的交流以及就共同关心的问题进行合作，提高美国和韩国科学家和工程师之间的合作水平。益处。 韩国参与该项目得到了韩国科学与工程基金会（KOSEF）的支持。