HIGHLIGHTS
- who: Xinxin Cheng from the Department of Chemistry, Brown University, Brook Street, Providence, Rhode Island, COMP, Department of Applied Physics, Aalto have published the article: Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction, in the Journal: NATURE COMMUNICATIONS NATURE COMMUNICATIONS of 16/03/2016
- what: The authors show here that although all the commonly used DFT functionals, including hybrid functionals, fail to produce the localized charge state of the system studied, calculations using PZ-SIC give results in excellent agreement with the experimentally determined relative energy of . . .
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