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Theoretical Study on New Optical Functional Material by Unified Simulation Techniques

新型光学功能材料统一仿真技术的理论研究

基本信息

批准号：
15310105
负责人：
SEKINO Hideo
金额：
$ 8.51万
依托单位：
Toyohashi University of Technology
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (B)
财政年份：
2003
资助国家：
日本
起止时间：
2003 至 2004
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-15310105/
关键词：
Optical functional materials Pair Interaction Approximation (FMO)DFT Long Range Correction Delocalization of an excess electron Azo-dendrimer Anomalous expansion デンドリマー CPHF CPDFT アゾデンドリマー非経験的分子軌道計算分極率

项目摘要

Pair interaction approximation (Fragment Molecular Orbital Theory:FMO) is applied for developing a quantum chemical ; program system for evaluating optical property of large molecular systems. A new functional for accounting weak force such as van der Waals is introduced Further a long standing problem of Density Functional Theory for evaluating polarizability of large molecules is resolved by introducing a long range correction in exchange functional. The non-empirical calculations are performed for evaluation of linear and non-linear optical properties of Azo-dendrimer using response theory within the FMO framework. Simple addition rule with a quantum correction between units representing partial charge transfer is found. A unified density functional theory for solvation is formulated for quantum and classical particle admixtures. The theory is successfully applied for the problems such as delocalization of excess electron in fluids, anomalous behavior of polymer chain in supercritical solvents and an remarkable increase of positron annihilation rate in supercritical fluid.

应用对相互作用近似（Fragment Molecular Orbital Theory：FMO），开发了一个计算大分子体系光学性质的量子化学程序系统。引入了一种新的计算弱力如货车der Waals的泛函，并通过在交换泛函中引入长程修正，解决了密度泛函理论中计算大分子极化率的一个长期问题.在FMO框架下，利用响应理论对偶氮树枝状大分子的线性和非线性光学性质进行了非经验计算。发现了简单的加法规则，并在单元间引入了量子修正，从而建立了量子和经典粒子混合物溶剂化的统一密度泛函理论。该理论已成功地应用于流体中过剩电子的离域、高分子链在超临界溶剂中的反常行为以及超临界流体中正电子湮没率的显著增加等问题。