Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials
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DOI: 10.1039/d1sc03738b
Abstract: Five effects of correction of the asymptotic potential error in density functionals are identified that significantly improve calculated properties of molecular excited states involving charge-transfer character. Newly developed materials-science computational methods are used to demonstrate… read more here.
Keywords: materials spectroscopy; density; spectroscopy; asymptotic potential ... See more keywords