75 citations · 108 across the 7 of their papers we have counts for
7 papers
Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Löwdin orbitals
Carlos M. Diaz, Phanish Suryanarayana, Qimen Xu +3
Most widely used density functional approximations suffer from self-interaction (SI) error, which can be corrected using the Perdew-Zunger (PZ) self-interaction correction (SIC). W…
Fermi-Löwdin orbital self-interaction correction using the optimized effective potential method within the Krieger-Li-Iafrate approximation
Carlos M. Diaz, Tunna Baruah, Rajendra R. Zope
Perdew-Zunger self-interaction correction (PZ-SIC) offers a route to remove self-interaction errors on an orbital-by-orbital basis. A recent formulation of PZ-SIC by Pederson, Ruzs…
Self-interaction corrected Kohn-Sham effective potentials using the density-consistent effective potential method
Carlos M. Diaz, Luis Basurto, Santosh Adhikari +4
Density functional theory (DFT) and beyond-DFT methods are often used in combination with photoelectron spectroscopy to obtain physical insights into the electronic structure of mo…
Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods
Sharmin Akter, Yoh Yamamoto, Carlos M. Diaz +3
We studied the effect of self-interaction error (SIE) on the static dipole polarizabilities of water clusters modelled with three increasingly sophisticated, non-empirical density…
Comparison of regularized SCAN functional with SCAN functional with and without self-interaction for a wide-array of properties
Yoh Yamamoto, Alan Salcedo, Carlos M. Diaz +3
The Strongly Constrained and Appropriately Normed (SCAN) functional is a non-empirical meta-generalized-gradient approximation (meta-GGA) functional that satisfies all the known co…
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…
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…