The Quantified NTO Analysis for the Electronic Excitations of Molecular Many-Body Systems

TL;DR

This paper introduces a Quantified Natural Transition Orbitals (QNTO) analysis method to elucidate electronic transitions in molecular many-body systems, enabling mapping onto reference orbitals and assessing functional performance in TDDFT.

Contribution

The paper presents a novel QNTO analysis technique that reveals the origin of electronic transitions and evaluates functional accuracy in molecular systems.

Findings

QNTO effectively reveals electronic transition origins.

QNTO enables mapping onto reference orbitals.

The method assesses functional performance in TDDFT.

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.