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Combined Electronic Structure Theory of Relativity, quasi-degeneracy, and Electron Correlation Oriented Towards Electric and Magnetic phenomena in molecules

面向分子中电磁现象的相对论、准简并性和电子相关性的组合电子结构理论

基本信息

批准号：
24655018
负责人：
HADA Masahiko
金额：
$ 2.58万
依托单位：
Tokyo Metropolitan University
依托单位国家：
日本
项目类别：
Grant-in-Aid for Challenging Exploratory Research
财政年份：
2012
资助国家：
日本
起止时间：
2012 至无数据
项目状态：
已结题

项目摘要

In this research project, we developed the electronic structure theories and methods which can applied to quasi-degenerate systems, relativistic and dynamic electron-correlation problems, and executed some fundamental researches of molecularproperties in electric and magnetic substances.Ten-no developed a four-component relativistic MP2-F12 method to treat molecules with heavy elements accurately. He investigated the short-range behavior of electrons based on the direct perturbation theory and applied a kinetically-balanced relativistic geminal basis to multi-electronic systems for the first time. Furthermore, Ten-no proposed a new quantum Monte Carlo (QMC) method to treat quasi-degenerate and excited sates of strongly correlated systems. He developed the model space QMC (MSQMC) method to determine an effective Hamiltonian stochastically. MSQMC transcends the limitation of the standard ab initio methods.Nakano developed the relativistic occupation restricted multiple active space multi … More configuratoinal self-consistent field method (ORMAS-SCF) method and second-order perturbation theory based on it. He applied them to the excited states of rear-earth and transition metal compounds as model complexes of magnetic or electroluminescentmaterials. He also made a systematic investigation on the effect of the negative energy spinors in order to estimate the methods including the highly relativistic effects.Hada combined the many-electron Infinite-order Douglas-Kroll-Hess ()IODKH) method with the SAC-CI method which is an accurate electronic structure method for excited states. He applied this method to molecular magnetic properties of heavy-metal complexes.Yanai developed ab initio density matrix renormalization group (DMRG) method to achieve high accuracy electronic structure calculations for molecular systems containing heavy elements. As its practical application, the DMRG method was applied for the study of the electronic structures of multi-nuclear transition metal complexes. Our calculations provided detailed theoretical analysis of oxidation states of metal sites where there are considerable difficulties in interpreting experimental observations. In addition, the method to incorporate the spin-orbit effects, typically arising in heavy metal systems, into the DMRG wave function was developed. Less

在本研究项目中，我们发展了适用于准简并体系、相对论和动态电子关联问题的电子结构理论和方法，并对电、磁物质的分子性质进行了一些基础性研究。他基于直接微扰理论研究了电子的短程行为，并首次将动力学平衡的相对论双子基应用于多电子系统。此外，Ten-no还提出了一种新的量子Monte Carlo（QMC）方法来处理强关联系统的准简并态和激发态。他发展了模型空间QMC（MSQMC）方法来确定有效的哈密顿随机数。MSQMC超越了标准从头算方法的局限性，中野发展了相对论占据限制的多重活性空间方法， ...更多信息本文介绍了位形自洽场方法（ORMAS-SCF）及其基础上的二阶微扰理论，并将它们应用于稀土和过渡金属化合物的激发态，作为磁性或电致发光材料的模型配合物。他还对负能量旋量的影响进行了系统的研究，以评估包括高度相对论效应在内的方法。Hada将多电子无限阶Douglas-Kroll-Hess（）IODKH方法与SAC-CI方法相结合，SAC-CI方法是一种精确的激发态电子结构方法。柳井发展了从头算密度矩阵重整化群（DMRG）方法，实现了对含重元素分子体系的高精度电子结构计算。作为其实际应用，DMRG方法被应用于多核过渡金属配合物的电子结构研究。我们的计算提供了详细的理论分析的氧化态的金属网站有相当大的困难，在解释实验观察。此外，还开发了将重金属体系中典型的自旋轨道效应纳入DMRG波函数的方法。少

项目成果

期刊论文数量（42）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

反強磁性二核コバルト(II)錯体の電子状態に関する理論的研究

反铁磁双核钴(II)配合物电子态的理论研究

DOI：
发表时间：
2012
期刊：
影响因子：
0
作者：
豊田泰全;干場興志郎;阿部穣里;崎山博史;波田雅彦
通讯作者：
波田雅彦

Explicitly correlated four-component rela- tivistic second orderMoller-Plesset pertu- bation theory

显式相关四分量相对论二阶Moller-Plesset微扰理论

DOI：
发表时间：
2012
期刊：
J. Chem. Phys. (communications)
影响因子：
0
作者：
N. Minakuchi;K. Hoe;D. Yamaki;S. Ten-no;K. Nakashima;M. Goto;M. Mizuhata;and T. Maruyama;S. Ten-no and D. Yamaki
通讯作者：
S. Ten-no and D. Yamaki

電子の電気双極子モーメント(EDM)探査のための相対論的分子理論の開発

发展用于探索电子电偶极矩（EDM）的相对论分子理论