Research interests

Electronic structures, Quantum mechanics, Quantum chemistry, Material Science, Computational Material Science, Density Functional Theory (DFT), Self-interaction correction to DFT (FLOSIC, LSIC)

Publications

[1] Sharmin Akter, Jorge Vargas, Kamal Sharkas, Juan E Peralta, Koblar A Jackson, Tunna Baruah, and Rajendra R Zope. “How well do self-interaction corrections repair the over-estimation of molec-ular polarizabilities in density functional calculations?” Physical Chemistry Chemical Physics, 2021

[2] Sharmin Akter, Yoh Yamamoto, Rajendra R Zope, and Tunna Baruah. ``Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations’’. The Journal of Chemical Physics, 154.11, p.114305, 2021

[3] Sharmin Akter, Yoh Yamamoto, Carlos M Diaz, Koblar A Jackson, Rajendra R Zope, and Tunna Baruah. ``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(16):164304, 2020

[4] Kamal Sharkas, Kamal Wagle, Biswajit Santra, Sharmin Akter, Rajendra R Zope, Tunna Baruah, Koblar A Jackson, John P Perdew, and Juan E Peralta. ``Self-interaction error overbinds water clusters but cancels in structural energy differences’’. Proceedings of the National Academy of Sciences, 117(21):11283–11288, 2020

[5] Kushantha P. K. Withanage, Sharmin Akter, Chandra Shahi, Rajendra P. Joshi, Carlos Diaz, Yoh Yamamoto, Rajendra Zope, Tunna Baruah, John P. Perdew, Juan E. Peralta, and Koblar A. Jackson. ``Self-interaction-free electric dipole polarizabilities for atoms and their ions using the Fermi-L"{o}wdin self-interaction correction’’. Phys. Rev. A, 100:012505, July, 2019