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March 2019

Electronic Structure Lab in 2019

Submitted by yyamamoto on Tue, 03/19/2019 - 19:54

Paper
Importance of self-interaction-error removal in density functional calculations on water cluster anions
Jorge Alberto Vargas Tellez, Peter Ufondu, Tunna Baruah, Yoh Yamamoto, Koblar Jackson and Rajendra Zope
Phys. Chem. Chem. Phys., 2020, Accepted

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction
Rajendra R. Zope, Yoh Yamamoto, Carlos M. Diaz, Tunna Baruah, Juan E. Peralta, Koblar A. Jackson, Biswajit Santra, and John P. Perdew
J. Chem. Phys. 151, 214108 (2019)