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Chandra Shahi
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Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional
C Shahi, J Sun, JP Perdew
Physical Review B 97 (9), 094111, 2018
672018
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), 174102, 2019
662019
Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures
J Tao, JP Perdew, H Tang, C Shahi
The Journal of Chemical Physics 148 (7), 2018
522018
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
412019
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
342020
How good is the density-corrected SCAN functional for neutral and ionic aqueous systems, and what is so right about the Hartree–Fock density?
S Dasgupta, C Shahi, P Bhetwal, JP Perdew, F Paesani
Journal of Chemical Theory and Computation 18 (8), 4745-4761, 2022
322022
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
272021
How accurate are the parametrized correlation energies of the uniform electron gas?
P Bhattarai, A Patra, C Shahi, JP Perdew
Physical Review B 97 (19), 195128, 2018
262018
Understanding density-driven errors for reaction barrier heights
AD Kaplan, C Shahi, P Bhetwal, RK Sah, JP Perdew
Journal of Chemical Theory and Computation 19 (2), 532-543, 2023
162023
Symmetry breaking with the SCAN density functional describes strong correlation in the singlet carbon dimer
JP Perdew, STUR Chowdhury, C Shahi, AD Kaplan, D Song, EJ Bylaska
The Journal of Physical Chemistry A 127 (1), 384-389, 2022
152022
Unconventional error cancellation explains the success of Hartree–Fock density functional theory for barrier heights
B Kanungo, AD Kaplan, C Shahi, V Gavini, JP Perdew
The Journal of Physical Chemistry Letters 15 (1), 323-328, 2024
42024
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
22024
Assessment of the Meta-GGA Scan and Self-Interaction Corrected Scan Density Functional
C Shahi
Temple University, 2019
12019
Unconventional Error Cancellation Explains the Success of Hartree-Fock Density Functional Theory for Barrier Heights
JP Perdew, B Kanungo, A Kaplan, C Shahi, V Gavini
Bulletin of the American Physical Society, 2024
2024
Revisiting the density-corrected SCAN calculations for neutral and aqueous systems
C Shahi, A Kaplan, JP Perdew
APS March Meeting Abstracts 2023, N17. 008, 2023
2023
Understanding density driven errors via reaction barrier heights
R Sah, A Kaplan, C Shahi, P Bhetwal, JP Perdew
APS March Meeting Abstracts 2023, N17. 012, 2023
2023
Self-Interaction Correction in F-Electron Systems
A Johnson, C Shahi, M Pederson
APS March Meeting Abstracts 2021, J20. 009, 2021
2021
Removing Combinatorial Complexity for Systematic Initialization of Electronic Geometries for Fermi-Löwdin-Orbital Self-Interaction Corrections to Density Functional Approximations
C Shahi, K Jackson, M Pederson
APS March Meeting Abstracts 2021, X21. 014, 2021
2021
Self-interaction corrected dipole polarizabilites of free atoms and their ions
K Withanage, S Akter, C Shahi, T Baruah, R Zope, J Perdew, J Peralta, ...
APS March Meeting Abstracts 2019, H31. 010, 2019
2019
A SCAN perspective on the puzzle of the α↔ γ phase transition of Ce
A Patra, C Shahi, P Bhattarai, J Perdew
Bulletin of the American Physical Society 63, 2018
2018
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