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, 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
Vargas J, Ufondu P, Baruah T, et al. (2020) Importance of self-interaction-error removal in density functional calculations on water cluster anions. Physical Chemistry Chemical Physics : Pccp
Zope RR, Yamamoto Y, Diaz CM, et al. (2019) A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction. The Journal of Chemical Physics. 151: 214108
Johnson AI, Withanage KPK, Sharkas K, et al. (2019) The effect of self-interaction error on electrostatic dipoles calculated using density functional theory. The Journal of Chemical Physics. 151: 174106
Yamamoto Y, Diaz CM, Basurto L, et al. (2019) Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional. The Journal of Chemical Physics. 151: 154105
Shahi C, Bhattarai P, Wagle K, et al. (2019) Stretched or noded orbital densities and self-interaction correction in density functional theory. The Journal of Chemical Physics. 150: 174102
Trepte K, Schwalbe S, Hahn T, et al. (2018) Analytic atomic gradients in the fermi-löwdin orbital self-interaction correction. Journal of Computational Chemistry
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