| Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li–Kr D Kao, K Withanage, T Hahn, J Batool, J Kortus, K Jackson The Journal of chemical physics 147 (16), 2017 | 53 | 2017 |
| The effect of self-interaction error on electrostatic dipoles calculated using density functional theory AI Johnson, KPK Withanage, K Sharkas, Y Yamamoto, T Baruah, ... The Journal of chemical physics 151 (17), 2019 | 48 | 2019 |
| Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings RP Joshi, K Trepte, KPK Withanage, K Sharkas, Y Yamamoto, L Basurto, ... The Journal of Chemical Physics 149 (16), 2018 | 44 | 2018 |
| Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-Löwdin self-interaction correction KPK Withanage, S Akter, C Shahi, RP Joshi, C Diaz, Y Yamamoto, ... Physical Review A 100 (1), 012505, 2019 | 41 | 2019 |
| Shrinking Self-Interaction Errors with the Fermi–Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation K Sharkas, L Li, K Trepte, KPK Withanage, RP Joshi, RR Zope, T Baruah, ... The Journal of Physical Chemistry A 122 (48), 9307-9315, 2018 | 41 | 2018 |
| On the Question of the Total Energy in the Fermi–Löwdin Orbital Self-Interaction Correction Method KPK Withanage, K Trepte, JE Peralta, T Baruah, R Zope, KA Jackson Journal of chemical theory and computation 14 (8), 4122-4128, 2018 | 30 | 2018 |
| Analytic atomic gradients in the fermi‐löwdin orbital self‐interaction correction K Trepte, S Schwalbe, T Hahn, J Kortus, DY Kao, Y Yamamoto, T Baruah, ... Journal of Computational Chemistry 40 (6), 820-825, 2019 | 28 | 2019 |
| Towards efficient density functional theory calculations without self-interaction: The Fermi-Löwdin orbital self-interaction correction KA Jackson, JE Peralta, RP Joshi, KP Withanage, K Trepte, K Sharkas, ... Journal of Physics: Conference Series 1290 (1), 012002, 2019 | 27 | 2019 |
| Density-related properties from self-interaction corrected density functional theory calculations KPK Withanage, P Bhattarai, JE Peralta, RR Zope, T Baruah, JP Perdew, ... The Journal of Chemical Physics 154 (2), 2021 | 13 | 2021 |
| Downward quantum learning from element 118: Automated generation of Fermi–Löwdin orbitals for all atoms MR Pederson, AI Johnson, KPK Withanage, S Dolma, GB Flores, ... The Journal of Chemical Physics 158 (8), 2023 | 9 | 2023 |
| Complex Fermi–Löwdin orbital self-interaction correction KPK Withanage, KA Jackson, MR Pederson The Journal of Chemical Physics 156 (23), 2022 | 9 | 2022 |
| Symmetry breaking and self-interaction correction in the chromium atom and dimer R Maniar, KPK Withanage, C Shahi, AD Kaplan, JP Perdew, ... The Journal of Chemical Physics 160 (14), 2024 | 8 | 2024 |
| Use of FLOSIC for understanding anion-solvent interactions MR Pederson, KPK Withanage, Z Hooshmand, AI Johnson, T Baruah, ... The Journal of Chemical Physics 159 (15), 2023 | 7 | 2023 |
| Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions KPK Withanage, K Sharkas, JK Johnson, JP Perdew, JE Peralta, ... The Journal of Chemical Physics 156 (13), 2022 | 6 | 2022 |
| Electronic structure simulations in the cloud computing environment EJ Bylaska, A Panyala, NP Bauman, B Peng, H Pathak, ... The Journal of Chemical Physics 161 (15), 2024 | 2 | 2024 |
| Noncollinear first-principles studies of the spin-electric coupling in frustrated triangular molecular magnets MF Islam, KPK Withanage, CM Canali, MR Pederson Physical Review B 109 (21), 214407, 2024 | 2 | 2024 |
| Computational insights into structural and optical properties of P-containing and N-containing ligands capped CdSe clusters S Yu, D Huang, K Withanage Molecular Simulation 45 (17), 1426-1431, 2019 | 1 | 2019 |
| Comment on “Additional Insights Between Fermi-Löwdin Orbital SIC and the Localization Equation Constraints in SIC-DFT” KA Jackson, KPK Withanage, JE Peralta The Journal of Physical Chemistry A 123 (19), 4322-4323, 2019 | 1 | 2019 |
| Extracting Excited States Energies from a Density Functional Database. JG Bravo Flores, M Pederson, K Jackson, K Withanage, A Johnson APS March Meeting Abstracts 2023, Y59. 001, 2023 | | 2023 |
| Self-interaction correction for Solvated Anions K Withanage, Y Yamamoto, PB Shukla, A Johnson, ... APS March Meeting Abstracts 2023, N17. 013, 2023 | | 2023 |
Koblar JacksonProfessor of Physics, Central Michigan UniversityEmail confirmado em cmich.edu