Abstract
It is shown that the errors of present-day exchange-correlation (XC) functionals are rather short ranged. For extended systems, the correction can therefore be evaluated by analyzing properly chosen clusters and employing highest-quality quantum chemistry methods. The XC correction rapidly approaches a universal dependence with cluster size. The method is applicable to bulk systems as well as to defects in the bulk and at surfaces. It is demonstrated here for CO adsorption at transition-metal surfaces, where present-day XC functionals dramatically fail to predict the correct adsorption site, and for the crystal bulk cohesive energy.
Highlights
Electronic-structure theory is the base for a multiscale modeling of materials properties and functions
Density-functional theory (DFT) with present-day exchange-correlation (XC) functionals has proven to be an excellent technique for calculations at this electronic-structure base
The conclusion based on density-functional theory (DFT)-local-density approximation (LDA)/generalized gradient approximation (GGA) is even qualitatively incorrect, and, when comparing the calculated energies of the two sites in question, the error in the energy difference is significant: In the LDA, it must be larger than 0.4 eV
Summary
Electronic-structure theory is the base for a multiscale modeling of materials properties and functions (see, e.g., Ref. [1]). Total-energy correction EXCcorr: [see Eq (1)] with respect to the LDA as a function of cluster size and for XC GGA, B3LYP, and HF-MP2 for the adsorption of CO at Cu(111) in the fcc hollow site.
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