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，以允许博士卡尔F。自由， 芝加哥大学化学系， 与釜山化学系Hosung Sun博士 国立大学，为期24个月，一个项目， 有效哈密顿理论的合作研究 分子电子结构 他们以前的研究 在NSF资助号INT-8713123下得到支持。 这些 科学家及其研究小组的成员将 继续对有效操作者进行治疗， 能源以外的其他性质，以提供更多的 从头算效用的敏感性检验 拟生成多体微扰法（QDMBPT）。 他们将继续制定必要的方法， 计算偶极矩，过渡偶极子，对角线 和非对角自旋轨道耦合，其他非绝热 耦合、相对论修正等。 分子的从头算和半经验理论 电子结构提供了两种不同的方法， 确定观察到的特性之间的关系 电子结构。 本项目是一个AB 从一开始就试图开发数学工具， 这些分子的性质是可以计算的。 两 科学家们将互补的技能运用到 合作研究。 弗里德博士将提供 正式的输入，半经验的联系， 方法，并对学生做了一些编程 并执行应用程序。 孙博士会监督 算法和代码的复杂方面 发展，对形式理论和 应用. 他们过去的合作非常成功。 成功 该项目与以下目标有关： 美国-韩国合作科学计划， 提高美国与 韩国科学家和工程师通过交流， 科学信息、思想、技能和技术， 通过在互利问题上的合作。 韩国参与该项目得到了 韩国科学与工程基金会（KOSEF）。