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Water dipole polarizability article accepted to Journal of Chemical Physics

Submitted by yyamamoto on Tue, 10/06/2020 - 02:00

Update:
The article was published on Oct 22, 2020.
https://doi.org/10.1063/5.0025601

04-Oct-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.