Tunna Baruah

Affiliations: 
Computational Science University of Texas at El Paso, El Paso, TX, United States 
Area:
Molecular Physics, Computer Science
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"Tunna Baruah"
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Publications

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Akter S, Vargas JA, Sharkas K, et al. (2021) How well do self-interaction corrections repair the overestimation of static polarizabilities in density functional calculations? Physical Chemistry Chemical Physics : Pccp. 23: 18678-18685
Diaz CM, Basurto L, Adhikari S, et al. (2021) Self-interaction-corrected Kohn-Sham effective potentials using the density-consistent effective potential method. The Journal of Chemical Physics. 155: 064109
Akter S, Yamamoto Y, Zope RR, et al. (2021) Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations. The Journal of Chemical Physics. 154: 114305
Diaz CM, Suryanarayana P, Xu Q, et al. (2021) Implementation of Perdew-Zunger self-interaction correction in real space using Fermi-Löwdin orbitals. The Journal of Chemical Physics. 154: 084112
Romero S, Yamamoto Y, Baruah T, et al. (2021) Local self-interaction correction method with a simple scaling factor. Physical Chemistry Chemical Physics : Pccp. 23: 2406-2418
Withanage KPK, Bhattarai P, Peralta JE, et al. (2021) Density-related properties from self-interaction corrected density functional theory calculations. The Journal of Chemical Physics. 154: 024102
Akter S, Yamamoto Y, Diaz CM, et al. (2020) Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods. The Journal of Chemical Physics. 153: 164304
Yamamoto Y, Salcedo A, Diaz CM, et al. (2020) Assessing the effect of regularization on the molecular properties predicted by SCAN and self-interaction corrected SCAN meta-GGA. Physical Chemistry Chemical Physics : Pccp
Sharkas K, Wagle K, Santra B, et al. (2020) Self-interaction error overbinds water clusters but cancels in structural energy differences. Proceedings of the National Academy of Sciences of the United States of America
Yamamoto Y, Romero S, Baruah T, et al. (2020) Improvements in the orbitalwise scaling down of Perdew-Zunger self-interaction correction in many-electron regions. The Journal of Chemical Physics. 152: 174112
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