CAREER: Theories for Magnetic Properties of Lanthanide and Actinide Complexes

职业：镧系元素和锕系元素配合物的磁性理论

• 批准号: 1351598
• 负责人: Toru Shiozaki
• 金额: $ 62.5万
• 依托单位: Northwestern University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-03-01 至 2020-02-29
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1351598&HistoricalAwards=false
• 关键词: CAREER; Theories; Magnetic; Properties; Lanthanide

Toru Shiozaki of Northwestern University is supported by a CAREER award from the Chemical Theory, Models and Computational Methods program in the Chemistry division to develop novel wave function theories and efficient computer programs for accurately simulating magnetic properties of lanthanide and actinide complexes. The Computational and Data-Enabled Science and Engineering program in the Advanced Cyber Infrastructure division is contributing in part to this award. The Shiozaki group develops multi-configuration electronic structure methods on the basis of the fully relativistic Dirac equation to account for large spin-orbit and spin-spin interactions and quasi-degenerate electronic structure in f-element complexes. These theories are implemented into efficient parallel computer programs, realizing the quantitative simulation of magnetic properties, such as zero-field splitting and electron paramagnetic resonance parameters, of complexes containing 100 atoms or more. The program package developed by the Shiozaki group, BAGEL, is freely available under the GNU General Public License to end users and other researchers.Einstein's theory of relativity plays a central role in magnetic properties of molecular systems, because the sources of magnetic anisotropy, the spin-orbit and spin-spin couplings, originate from relativity. In the relativistic framework, the behavior of the electrons is governed by the so-called Dirac equation. This work develops theory, algorithms, and computer programs that are tailored to the electronic structure of magnetic molecules to efficiently solve the Dirac equation. The computational tools developed in this work help to rationally design magnetic materials. The computer package resulting from this research is freely available to the community.

西北大学的Toru Shiozaki获得了化学系化学理论，模型和计算方法项目的CAREER奖的支持，以开发新颖的波函数理论和高效的计算机程序，用于精确模拟镧系元素和锕系元素络合物的磁性。高级网络基础设施部门的计算和数据支持科学与工程项目为该奖项做出了部分贡献。盐崎小组在完全相对论性狄拉克方程的基础上发展了多组态电子结构方法，以解释f-元素络合物中大的自旋-轨道和自旋-自旋相互作用以及准简并电子结构。这些理论被实现到高效的并行计算机程序中，实现了包含100个或更多原子的复合物的磁性的定量模拟，例如零场分裂和电子顺磁共振参数。由盐崎小组开发的程序包BAGEL在GNU通用公共许可证下向最终用户和其他研究人员免费提供。爱因斯坦的相对论在分子系统的磁性中起着核心作用，因为磁各向异性的来源，自旋轨道和自旋自旋耦合，都源于相对论。在相对论框架中，电子的行为由所谓的狄拉克方程控制。这项工作开发了针对磁性分子电子结构的理论，算法和计算机程序，以有效地解决狄拉克方程。在这项工作中开发的计算工具有助于合理设计磁性材料。 这项研究的计算机软件包免费提供给社区。