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John P. Perdew
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Year
Effect of Strain on the Band Gap of Monolayer MoS
RK Sah, H Tang, C Shahi, A Ruzsinszky, JP Perdew
arXiv preprint arXiv:2406.06020, 2024
2024
Vertical Ionization Energies, Generalized Kohn-Sham Orbital Energies, and the Curious Case of the Copper Oxide Anions
C Shahi, R Maniar, J Ning, GI Csonka, JP Perdew, A Ruzsinszky
2024
How does HF-DFT achieve chemical accuracy for water clusters?
AD Kaplan, C Shahi, RK Sah, P Bhetwal, B Kanungo, V Gavini, ...
Journal of Chemical Theory and Computation, 2024
2024
Meta-GGAs vs. Hybrid Functionals for Point Defects: The Best of Both Worlds Applied to Layered MnO, NiO and KCoO
RK Sah, MJ Zdilla, E Borguet, JP Perdew
arXiv preprint arXiv:2404.14317, 2024
2024
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
32024
Challenges for density functional theory in simulating metal–metal singlet bonding: A case study of dimerized VO2
Y Zhang, D Ke, J Wu, C Zhang, L Hou, B Lin, Z Chen, JP Perdew, J Sun
The Journal of Chemical Physics 160 (13), 2024
2024
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
Redox properties of transition metal oxides NiO2 and CoO2 from a defect perspective
R Sah, M Zdilla, E Borguet, JP Perdew
Bulletin of the American Physical Society, 2024
2024
Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa2Cu3O6
J Ning, C Lane, B Barbiellini, RS Markiewicz, A Bansil, A Ruzsinszky, ...
The Journal of Chemical Physics 160 (6), 2024
22024
My life in science: Lessons for yours?
JP Perdew
The Journal of Chemical Physics 160 (1), 2024
12024
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
62024
Final Report on Energy Frontier Research Centers: Center for the Computational Design of Functional Layered Materials (CCDM) August 1, 2014-July 31, 2018; Center for Complex …
JP Perdew, A Bansil, E Borguet, L Cao, M Haataja, M Iavarone, ...
Temple Univ., Philadelphia, PA (United States), 2023
2023
Predicting the properties of NiO with density functional theory: Impact of exchange and correlation approximations and validation of the r2SCAN functional
MJ DelloStritto, AD Kaplan, JP Perdew, ML Klein
APL Materials 11 (6), 2023
62023
The predictive power of exact constraints and appropriate norms in density functional theory
AD Kaplan, M Levy, JP Perdew
Annual Review of Physical Chemistry 74 (1), 193-218, 2023
392023
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
Modern Density Functionals Derived From First Principles
JP Perdew
Elsevier, 2023
2023
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
Energetics of Transition Metal Molecules
R Maniar, JP Perdew
APS March Meeting Abstracts 2023, N17. 006, 2023
2023
Density corrected SCAN functional in water clusters
P Bhetwal, S Dasgupta, C Shahi, J Perdew, F Paesani
APS March Meeting Abstracts 2023, N17. 004, 2023
2023
Incorporation of density scaling constraint in density functional design via contrastive representation learning
W Gong, T Sun, H Bai, P Chu, A Aryal, J Yu, H Ling, JP Perdew, Q Yan
Digital Discovery 2 (5), 1404-1413, 2023
12023
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