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Self-Interaction Correction in Water-Ion Clusters
Kamal Wagle, Biswajit Santra, Puskar Bhattarai +4
We study the importance of self-interaction errors in density functional approximations for various water-ion clusters. We have employed the Fermi-Löwdin orbital self-interaction c…
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles
Hsin-Yu Ko, Biswajit Santra, Robert A. DiStasio
In the previous paper of this series [JCTC 2020, 16, 3757], we presented a theoretical and algorithmic framework based on a localized representation of the occupied space that expl…
Isotope effects in x-ray absorption spectra of liquid water
Chunyi Zhang, Linfeng Zhang, Jianhang Xu +3
The isotope effects in x-ray absorption spectra of liquid water are studied by a many-body approach within electron-hole excitation theory. The molecular structures of both light a…
The Fermi-Löwdin self-interaction correction for ionization energies of organic molecules
Santosh Adhikari, Biswajit Santra, Shiqi Ruan +4
(Semi)-local density functional approximations (DFAs) suffer from self-interaction error (SIE). When the first ionization energy (IE) is computed as the negative of the highest-occ…
Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory
Aaron D. Kaplan, Biswajit Santra, Puskar Bhattarai +8
Exact density functionals for the exchange and correlation energies are approximated in practical calculations for the ground-state electronic structure of a many-electron system.…
A Step in the Direction of Resolving the Paradox of Perdew-Zunger Self-interaction Correction. II. Gauge Consistency of the Energy Density at Three Levels of Approximation
Puskar Bhattarai, Kamal Wagle, Chandra Shahi +7
The Perdew-Zunger(PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for the exchange-correlation (xc) energ…