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physics.chem-ph2021★ 17 cited
Static dipole polarizabilities of polyacenes using self-interaction-corrected density functional approximations
Sharmin Akter, Yoh Yamamoto, Rajendra R. Zope +1
Density functional approximations are known to significantly overestimate the polarizabilities of long chain-like molecules. We study the static electric dipole polarizabilities an…
physics.chem-ph2020
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
Sharmin Akter, Yoh Yamamoto, Carlos M. Diaz +3
We studied the effect of self-interaction error (SIE) on the static dipole polarizabilities of water clusters modelled with three increasingly sophisticated, non-empirical density…