107 citations · 410 across the 19 of their papers we have counts for
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A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
Rajendra R. Zope, Yoh Yamamoto, Carlos Diaz +5
Self-interaction (SI) error, which results when exchange-correlation contributions to the total energy are approximated, limits the reliability of many density functional approxima…
Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction
K. A. Jackson, J. E. Peralta, R. P. Joshi +4
The Fermi-Löwdin orbital (FLO) approach to the Perdew-Zunger self-interaction correction (PZ-SIC) to density functional theory (DFT) is described and an improved approach to the pr…
Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional
Yoh Yamamoto, Carlos M. Diaz, Luis Basurto +3
Despite the success of density functional approximations (DFAs) in describing the electronic properties of many-electron systems, the most widely used approximations suffer from se…
Impacts of Quantum Chemistry Calculations on Exoplanetary Science, Planetary Astronomy, and Astrophysics
Der-you Kao, Marko Gacesa, Renata M. Wentzcovitch +26
Several of NASA missions (TESS, JWST, WFIRST, etc.) and mission concepts (LUVOIR, HabEx, and OST) emphasize the exploration and characterization of exoplanets, and the study of the…
Stretched or noded orbital densities and self-interaction correction in density functional theory
Chandra Shahi, Puskar Bhattarai, Kamal Wagle +17
Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not o…