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Tuned density functional theory applied in time-dependent density functional theory calculations of optical and chiroptical properties.

机译：调整后的密度泛函理论应用于随时间变化的光学和按摩特性的密度泛函理论计算。

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摘要

Using known properties of the elusive exact density functional, optimally "tuned" exchange correlation functionals are generated, and used, to compute optical and chiroptical properties. Although the optimal tuning is only guaranteed to yield correct fundamental gaps, the minimization of delocalization errors improves assorted properties calculations. The optical gaps in time-dependent density functional theory are also improved versus standard exchange correlation functionals. The charge-transfer problem is clearly identified using various descriptors in the literature as well as a new descriptor created with Dr. Jochen Autschbach. The so-called "charge-transfer-like" problem is reexamined and found to be a differential electron correlation concern. The research paths traversed through the dissertation led to a new project focused on circularly polarized luminescence of lanthanide compounds. The new project is outlined, issues are established, and relevant equations are presented.

机译：使用难以捉摸的精确密度函数的已知属性，可以生成最佳“调整”的交换相关函数，并用于计算光学和按摩特性。尽管只能保证最佳调整以产生正确的基本间隙，但最小化离域误差可改善各种属性的计算。与标准交换相关函数相比，时变密度泛函理论中的光学间隙也得到了改善。使用文献中的各种描述符以及由Jochen Autschbach博士创建的新描述符可以清楚地识别出电荷转移问题。重新审查了所谓的“类似电荷转移”的问题，发现这是一个差分电子相关性问题。贯穿论文的研究路径导致了一个新项目，重点研究了镧系元素化合物的圆偏振发光。概述了新项目，确定了问题，并提出了相关方程式。

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作者
Moore, Barry E., II.;
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作者单位

State University of New York at Buffalo.;

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授予单位 State University of New York at Buffalo.;
学科 Physical chemistry.;Analytical chemistry.
学位 Ph.D.
年度 2016
页码 156 p.
总页数 156
原文格式 PDF
正文语种 eng
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Tuned density functional theory applied in time-dependent density functional theory calculations of optical and chiroptical properties.

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