A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction RR Zope, Y Yamamoto, CM Diaz, T Baruah, JE Peralta, KA Jackson, ...
The Journal of Chemical Physics 151 (21), 2019
76 2019 Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional Y Yamamoto, CM Diaz, L Basurto, KA Jackson, T Baruah, RR Zope
The Journal of chemical physics 151 (15), 2019
56 2019 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 Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew–Zunger and locally scaled … S Akter, Y Yamamoto, CM Diaz, KA Jackson, RR Zope, T Baruah
The Journal of Chemical Physics 153 (16), 2020
30 2020 Fermi-Löwdin-orbital self-interaction correction using the optimized-effective-potential method within the Krieger-Li-Iafrate approximation CM Diaz, T Baruah, RR Zope
Physical Review A 103 (4), 042811, 2021
16 2021 Implementation of Perdew–Zunger self-interaction correction in real space using Fermi–Löwdin orbitals CM Diaz, P Suryanarayana, Q Xu, T Baruah, JE Pask, RR Zope
The Journal of Chemical Physics 154 (8), 2021
11 2021 A DFT analysis of the ground and charge-transfer excited states of Sc 3 N@ I h–C 80 fullerene coupled with metal-free and zinc-phthalocyanine F Amerikheirabadi, C Diaz, N Mohan, RR Zope, T Baruah
Physical Chemistry Chemical Physics 20 (40), 25841-25848, 2018
10 2018 Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method CM Diaz, L Basurto, S Adhikari, Y Yamamoto, A Ruzsinszky, T Baruah, ...
The Journal of Chemical Physics 155 (6), 2021
9 2021 Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA Y Yamamoto, A Salcedo, CM Diaz, MS Alam, T Baruah, RR Zope
Physical Chemistry Chemical Physics 22 (32), 18060-18070, 2020
8 2020 Poly (aryl-ether-ether-ketone) as a possible metalized film capacitor dielectric: accurate description of the band gap through ab initio calculation J Ho, M Olguin, C Diaz
ARMY RESEARCH LAB ADELPHI MD SENSORS AND ELECTRON DEVICES DIRECTORATE, 2014
6 2014 Comparison of regularized SCAN functional with SCAN functional with and without self-interaction for a wide-array of properties Y Yamamoto, A Salcedo, CM Diaz, MS Alam, T Baruah, RR Zope
arXiv preprint arXiv:2004.13393, 2020
3 2020 Computational advancements towards scalable density functional calculations with and without self-interaction correction CM Diaz
The University of Texas at El Paso, 2020
1 2020 Self-consistency in the Fermi-Löwdin orbital self-interaction correction method using the Krieger-Li-Iafrate approximation C Diaz, T Baruah, R Zope
Bulletin of the American Physical Society 66, 2021
2021 Self-Interaction correction using Fermi-Lowdin orbitals: Methodology and Parallelization L Basurto, Y Yamamoto, C Diaz, T Baruah, R Zope
Bulletin of the American Physical Society 65, 2020
2020 Kohn-Sham effective potentials from FLOSIC using Ryabinkin-Kohut-Staroverov method C Diaz, L Basurto, R Zope
Bulletin of the American Physical Society 65, 2020
2020 Fermi-Löwdin self-interaction correction for ground and excited states S Adhikari, R Zope, C Diaz, A Ruzsinszky
Bulletin of the American Physical Society 65, 2020
2020 Performance of the Fermi-Lowdin Self-Interaction Correction Method in Combination with meta-GGA Functionals Y Yamamoto, C Diaz, R Zope, T Baruah
APS March Meeting Abstracts 2019, H31. 011, 2019
2019 Electronic structure of electron donor-acceptor complexes in solution C Diaz, S Zhu, T Baruah, R Zope
APS March Meeting Abstracts 2017, L25. 002, 2017
2017 Optical Second Harmonic and Multiferroic Properties in LiNbO \textbf{ and LiLaNbO} \textbf{ nanoparticles}. C Diaz, Y Ding, A Paez, C Li, J Portelles, A Hurtado, J Lopez
Bulletin of the American Physical Society 61, 2016
2016 Density functional study on a light-harvesting carotenoid-porphyrin-C60 molecular triad in explicit solvent C Diaz, T Baruah, R Zope
APS March Meeting Abstracts 2016, B22. 012, 2016
2016