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The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules.
Klüpfel S, Klüpfel P, Jónsson H. Klüpfel S, et al. Among authors: jonsson h. J Chem Phys. 2012 Sep 28;137(12):124102. doi: 10.1063/1.4752229. J Chem Phys. 2012. PMID: 23020319
A restriction to real orbitals leads to less accurate results as was recently shown for atoms [S. Klupfel, P. Klupfel, and H. Jonsson, Phys. Rev. A 84, 050501 (2011)]. The molecular geometry of radicals can be strongly affected by PZ-SIC. An incorrect, non-linear st …
A restriction to real orbitals leads to less accurate results as was recently shown for atoms [S. Klupfel, P. Klupfel, and H. Jons …
Theory and Applications of Generalized Pipek-Mezey Wannier Functions.
Jónsson EÖ, Lehtola S, Puska M, Jónsson H. Jónsson EÖ, et al. Among authors: jonsson h. J Chem Theory Comput. 2017 Feb 14;13(2):460-474. doi: 10.1021/acs.jctc.6b00809. Epub 2017 Jan 18. J Chem Theory Comput. 2017. PMID: 28099002
The theory for the generation of Wannier functions within the generalized Pipek-Mezey approach (Lehtola, S.; Jonsson, H. J. Chem. Theory Comput. 2014, 10, 642) is presented and an implementation thereof is described. ...
The theory for the generation of Wannier functions within the generalized Pipek-Mezey approach (Lehtola, S.; Jonsson, H. J. Ch …
799 results