May 2020

Self-interaction error and binding energies of water cluster on PNAS

Submitted by yyamamoto on Mon, 05/11/2020 - 21:51

May 11, 2020

Article, "Self-interaction error overbinds water clusters but cancels in structural energy differences," was published on PNAS. This work show that the hydrogen bond binding energies of water clusters are improved with a removal of self-interaction error, while keeping the correct isomer energy ordering.

https://doi.org/10.1073/pnas.1921258117
Link to the article