Data‐driven and constrained optimization of semi‐local exchange and nonlocal correlation functionals for materials and surface chemistry
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DOI: 10.1002/jcc.26872
Abstract: Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Here, we present an empirical approach to simultaneously optimize semi‐local exchange and nonlocal correlation of a density functional approximation… read more here.
Keywords: semi local; chemistry; exchange; exchange nonlocal ... See more keywords