Issues on DFT+<i>U</i> calculations of organic diradicals-Reference-Cited by-同舟云学术

Issues on DFT+U calculations of organic diradicals

Published:2023 Issue:46 Volume:25 Page:32110-32122
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Tada Kohei¹^ORCID,Kitagawa Yasutaka²^ORCID

Affiliation:

1. Research Institute of Electrochemical Energy, Department of Energy and Environment (RIECEN), National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31 Midorigaoka, Ikeda, Osaka 563–8577, Japan

2. Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 560-8531, Japan

Abstract

When calculating organic diradicals by DFT+U/plane-wave, the U discrepancy between singlet and triplet states should be discussed.

Funder

Japan Society for the Promotion of Science

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP04187E

Reference79 articles.

1. Do Diradicals Behave Like Radicals?

2. Diradical Character as a Guiding Principle for the Insightful Design of Molecular Nanowires with an Increasing Conductance with Length

3. Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians

4. Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional Theory

5. Interpretation and Quantification of Magnetic Interaction through Spin Topology

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