The Quantified NTO Analysis for the Electronic Excitations of Molecular Many-Body Systems
Chemical Physics
2015-05-28 v2
Abstract
We show that the origin of electronic transitions of molecular many-body systems can be revealed by a quantified natural transition orbitals (QNTO) analysis and the electronic excitations of the total system can be mapped onto a standard orbitals set of a reference system. We further illustrate QNTO on molecular systems by studying the origin of electronic transitions of DNA moiety, thymine and thymidine. This QNTO analysis also allows us to assess the performance of various functionals used in time-dependent density functional response theory.
Keywords
Cite
@article{arxiv.1106.4669,
title = {The Quantified NTO Analysis for the Electronic Excitations of Molecular Many-Body Systems},
author = {Jian-Hao Li and Jeng-Da Chai and Guang-Yu Guo and Michitoshi Hayashi},
journal= {arXiv preprint arXiv:1106.4669},
year = {2015}
}
Comments
Main Text+Supplemental Material; G09 reference corrected