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Density-related properties from self-interaction corrected density functional theory calculations

https://doi.org/10.1063/5.0034545

Withanage, Kushantha P. ; Bhattarai, Puskar ; Peralta, Juan E. ; Zope, Rajendra R. ; Baruah, Tunna ; Perdew, John P. ; Jackson, Koblar A. ( January 2021 , The Journal of Chemical Physics)
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How accurate are the parametrized correlation energies of the uniform electron gas?

https://doi.org/10.1103/PhysRevB.97.195128

Bhattarai, Puskar ; Patra, Abhirup ; Shahi, Chandra ; Perdew, John P. ( May 2018 , Physical Review B)
Modeling the physisorption of graphene on metals

https://doi.org/10.1103/PhysRevB.97.165403

Tao, Jianmin ; Tang, Hong ; Patra, Abhirup ; Bhattarai, Puskar ; Perdew, John P. ( April 2018 , Physical Review B)
The Fermi–Löwdin self-interaction correction for ionization energies of organic molecules

https://doi.org/10.1063/5.0024776

Adhikari, Santosh ; Santra, Biswajit ; Ruan, Shiqi ; Bhattarai, Puskar ; Nepal, Niraj K. ; Jackson, Koblar A. ; Ruzsinszky, Adrienn ( November 2020 , The Journal of Chemical Physics)
Self-interaction correction in water–ion clusters

https://doi.org/10.1063/5.0041620

Wagle, Kamal ; Santra, Biswajit ; Bhattarai, Puskar ; Shahi, Chandra ; Pederson, Mark R. ; Jackson, Koblar A. ; Perdew, John P. ( March 2021 , The Journal of Chemical Physics)
Exploring and enhancing the accuracy of interior-scaled Perdew–Zunger self-interaction correction

https://doi.org/10.1063/5.0041646

Bhattarai, Puskar ; Santra, Biswajit ; Wagle, Kamal ; Yamamoto, Yoh ; Zope, Rajendra R. ; Ruzsinszky, Adrienn ; Jackson, Koblar A. ; Perdew, John P. ( March 2021 , The Journal of Chemical Physics)
Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory

https://doi.org/10.1063/5.0017805

Kaplan, Aaron D. ; Santra, Biswajit ; Bhattarai, Puskar ; Wagle, Kamal ; Chowdhury, Shah Tanvir ur Rahman ; Bhetwal, Pradeep ; Yu, Jie ; Tang, Hong ; Burke, Kieron ; Levy, Mel ; et al ( August 2020 , The Journal of Chemical Physics)
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

https://doi.org/10.1063/5.0010375

Bhattarai, Puskar ; Wagle, Kamal ; Shahi, Chandra ; Yamamoto, Yoh ; Romero, Selim ; Santra, Biswajit ; Zope, Rajendra R. ; Peralta, Juan E. ; Jackson, Koblar A. ; Perdew, John P. ( June 2020 , The Journal of Chemical Physics)
Stretched or noded orbital densities and self-interaction correction in density functional theory

https://doi.org/10.1063/1.5087065

Shahi, Chandra ; Bhattarai, Puskar ; Wagle, Kamal ; Santra, Biswajit ; Schwalbe, Sebastian ; Hahn, Torsten ; Kortus, Jens ; Jackson, Koblar A. ; Peralta, Juan E. ; Trepte, Kai ; et al ( May 2019 , The Journal of Chemical Physics)