Shrinking Self-Interaction Errors with the Fermi–Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation
نویسندگان
چکیده
منابع مشابه
Self-interaction corrected local-density-functional theory
The ever growing applicative importance of correlated materials, such as e.g. magnetic and superconducting oxides, urgently calls for a realistic and affordable description based on first-principles approaches. In this colloquium we review the formulation of pseudo-self-interaction-corrected local-densityfunctional theory (pSIC), and discuss its relation with comparable methods (LDA+U and hybri...
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The correction of the self-interaction error that is inherent to all standard density functional theory calculations is an object of increasing interest. In this article, we apply the very recently developed Fermi-orbital based approach for the self-interaction correction [M. R. Pederson et al., J. Chem. Phys. 140, 121103 (2014) and M. R. Pederson, J. Chem. Phys. 142, 064112 (2015)] to a set of...
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A method is presented for calculating the wave function and energy of Rydberg excited states of molecules. A good estimate of the Rydberg state orbital is obtained using ground state density functional theory including Perdew-Zunger self-interaction correction and an optimized effective potential. The total energy of the excited molecule is obtained using the Delta Self-Consistent Field method ...
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All density-functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic transport for insulating molecules. A simple and computationally undemanding atomic self-interaction correction (SIC) opens conduction gaps in I-V characteristics...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2018
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.8b09940