Water dipole polarizability article accepted to Journal of Chemical Physics

The article was published on Oct 22, 2020.


The article, "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" was accepted to Journal of Chemical Physics for publication.

The preprint version of the article is uploaded to arXiv: link-to-arXiv.

In this work, we applied self-interaction correction on the water cluster polarizability calculations and found that removing SIE using PZ-SIC correctly reduces the DFA polarizabilities but overcorrects. We also applied quasi-SCF implementation of local-SIC (LSIC), and LSIC-LSDA and -PBE predict polarizability as accurate or better than GW level of theory. For more details, check out the article.