The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory.
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DOI: 10.1021/acs.jctc.3c00089
Abstract: The pseudopotential (PP) approximation is one of the most common techniques in computational chemistry. Despite its long history, the development of custom PPs has not tracked with the explosion of different density functional approximations (DFAs).… read more here.
Keywords: theory; good bad; bad ugly; inconsistency errors ... See more keywords