Reimagining the Wave Function in Density Functional Theory: Exploring Strongly Correlated States in Pancake-Bonded Radical Dimers
Author:
Affiliation:
1. Intense Laser Physics Theory Unit, Illinois State University, Normal, Illinois 61790, United States
2. Department of Chemistry & Biochemistry, Texas Christian University, 2800 S. University Drive, Fort Worth, Texas 75039, United States
Funder
Division of Physics
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c08616
Reference65 articles.
1. Describing a Strongly Correlated Model System with Density Functional Theory
2. Excited-state surfaces of ethylene from the B13 strong-correlation density functional
3. The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals
4. Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex
5. Doubly Excited Character or Static Correlation of the Reference State in the Controversial 21Ag State of trans-Butadiene?
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