Designing new SRP density functionals including non-local vdW-DF2 correlation for H<sub>2</sub> + Cu(111) and their transferability to H<sub>2</sub> + Ag(111), Au(111) and Pt(111)
نویسندگان
چکیده
Non-local correlation is a key ingredient for chemically accurate description of hydrogen interacting with transition metal surfaces.
منابع مشابه
The effect of the exchange-correlation functional on H2 dissociation on Ru(0001).
The specific reaction parameter (SRP) approach to density functional theory (DFT) has enabled a chemically accurate description of reactive scattering experiments for activated H2-metal systems (H2 + Cu(111) and Cu(100)), but its application has not yet resulted in a similarly accurate description of non-activated or weakly activated H2-metal systems. In this study, the effect of the choice of ...
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Nowadays the state of the art Density Functional Theory (DFT) codes are based on local (LDA) or semilocal (GGA) energy functionals. Recently the theory of a truly nonlocal energy functional has been developed. It has been used mostly as a post DFT calculation approach, i.e. by applying the functional on the charge density calculated using any standard DFT code, thus obtaining a new improved val...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2021
ISSN: ['1463-9076', '1463-9084']
DOI: https://doi.org/10.1039/d0cp05173j