Artigos com autorizações de acesso público - kushantha P. K. WithanageSaiba mais
Disponíveis em algum local: 15
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
Autorizações: US Department of Energy, US Department of Defense, German Research Foundation
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
Autorizações: US Department of Energy
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
Autorizações: US Department of Energy
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
Autorizações: US National Science Foundation, US Department of Energy
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
Autorizações: US Department of Energy
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
Autorizações: US Department of Energy
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
Autorizações: US Department of Energy, US National Aeronautics and Space Administration
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
Autorizações: US Department of Energy
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
Autorizações: US National Science Foundation, US Department of Energy
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
Autorizações: US Department of Energy
Complex Fermi–Löwdin orbital self-interaction correction
KPK Withanage, KA Jackson, MR Pederson
The Journal of Chemical Physics 156 (23), 2022
Autorizações: US Department of Energy
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
Autorizações: US National Science Foundation, US Department of Energy, US National …
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
Autorizações: US Department of Energy
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
Autorizações: Swedish Research Council, Nordforsk
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
Autorizações: US Department of Energy
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