The diamine cation is not a chemical example where density functional theory fails
Author:
Publisher
Springer Science and Business Media LLC
Subject
General Physics and Astronomy,General Biochemistry, Genetics and Molecular Biology,General Chemistry
Link
http://www.nature.com/articles/s41467-018-07266-y.pdf
Reference16 articles.
1. Cheng, X., Zhang, Y., Jónsson, E., Jónsson, H. & Weber, P. M. Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction. Nat. Commun. 7, 11013 (2016).
2. Perdew, J. P. & Zunger, A. Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B 23, 5048–5079 (1981).
3. Gudmundsdóttir, H., Zhang, Y., Weber, P. M. & Jónsson, H. Self-interaction corrected density functional calculations of molecular Rydberg states. J. Chem. Phys. 139, 194102 (2013).
4. Zhang, Y., Weber, P. M. & Jónsson, H. Self-interaction corrected functional calculations of a dipole-bound molecular anion. J. Phys. Chem. Lett. 7, 2068–2073 (2016).
5. Lehtola, S., Head-Gordon, M. & Jónsson, H. Complex orbitals, multiple local minima, and symmetry breaking in Perdew–Zunger self-interaction corrected density functional theory calculations. J. Chem. Theory Comput. 12, 3195–3207 (2016).
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