| Self-interaction error overbinds water clusters but cancels in structural energy differences K Sharkas, K Wagle, B Santra, S Akter, RR Zope, T Baruah, KA Jackson, ... Proceedings of the National Academy of Sciences 117 (21), 11283-11288, 2020 | 80 | 2020 |
| Stretched or noded orbital densities and self-interaction correction in density functional theory C Shahi, P Bhattarai, K Wagle, B Santra, S Schwalbe, T Hahn, J Kortus, ... The Journal of Chemical Physics 150 (17), 2019 | 67 | 2019 |
| 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 P Bhattarai, K Wagle, C Shahi, Y Yamamoto, S Romero, B Santra, ... The Journal of Chemical Physics 152 (21), 2020 | 37 | 2020 |
| Self-interaction correction in water–ion clusters K Wagle, B Santra, P Bhattarai, C Shahi, MR Pederson, KA Jackson, ... The Journal of Chemical Physics 154 (9), 2021 | 32 | 2021 |
| Collapse of the electron gas from three to two dimensions in Kohn-Sham density functional theory AD Kaplan, K Wagle, JP Perdew Physical Review B 98 (8), 085147, 2018 | 18 | 2018 |
| Exploring and enhancing the accuracy of interior-scaled Perdew–Zunger self-interaction correction P Bhattarai, B Santra, K Wagle, Y Yamamoto, RR Zope, A Ruzsinszky, ... The Journal of Chemical Physics 154 (9), 2021 | 16 | 2021 |
| Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory AD Kaplan, B Santra, P Bhattarai, K Wagle, P Bhetwal, J Yu, H Tang, ... The Journal of chemical physics 153 (7), 2020 | 13 | 2020 |
| ST u AD Kaplan, B Santra, P Bhattarai, K Wagle R. Chowdhury, P. Bhetwal, J. Yu, H. Tang, K. Burke, M. Levy, and JP Perdew …, 2020 | 4 | 2020 |
| Effect of Dynamical Motion in ab Initio Calculations of Solid-State Nuclear Magnetic and Nuclear Quadrupole Resonance Spectra K Wagle, DA Rehn, AE Mattsson, HE Mason, MW Malone Chemistry of Materials 36 (15), 7162-7175, 2024 | 1 | 2024 |
| Enhancing the accuracy of interior-scaled Perdew-Zunger self-interaction correction P Bhattarai, B Santra, K Wagle, Y Yamamoto, R Zope, K Jackson, ... APS March Meeting Abstracts 2021, C19. 007, 2021 | 1 | 2021 |
| Effect of dynamical motion in ab initio studies of magnetic resonance spectroscopy K Wagle, D Rehn, A Mattsson, H Mason, M Malone Bulletin of the American Physical Society, 2024 | | 2024 |
| Multiconfigurational study of negatively charged silicon vacancy in 4H-SiC K Wagle, A Wysocki, S Economou, P Dev, K Park, KW Team, ALW Team, ... APS March Meeting Abstracts 2022, G67. 005, 2022 | | 2022 |
| Perdew-Zunger Self-Interaction Correction in Ion-Water Clusters K Wagle, B Santra, P Bhattarai, C Shahi, J Perdew APS March Meeting Abstracts 2021, Y21. 012, 2021 | | 2021 |
| Importance of Self-Interaction Correction in Hydrogen-Bonded Water Clusters and Water-Ion Clusters K Wagle Temple University, 2021 | | 2021 |
| Scaling down the Perdew-Zunger self-interaction correction to the first three rungs of the ladder of density functional approximations B Santra, P Bhattarai, K Wagle, C Shahi, Y Yamamoto, S Romero, R Zope, ... APS March Meeting Abstracts 2021, X21. 015, 2021 | | 2021 |
| Perdew-Zunger Self-Interaction Correction in Neutral, Protonated, and Deprotonated Water Clusters K Wagle, B Santra, K Sharkas, S Akter, R Zope, T Baruah, K Jackson, ... Bulletin of the American Physical Society 65, 2020 | | 2020 |
| Performance of scaled self-interaction correction to semilocal functionals P Bhattarai, C Shahi, K Wagle, B Santra, J Perdew Bulletin of the American Physical Society 65, 2020 | | 2020 |
| The Quasi-2D Electron Gas and Density Functional Theory: Finding a Finite Limit A Kaplan, K Wagle, J Perdew APS March Meeting Abstracts 2019, S18. 006, 2019 | | 2019 |
