Higher-accuracy van der Waals density functional
Kyuho LeeDepartment of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USAÉamonn MurrayDepartment of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USALingzhu KongDepartment of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USABengt I. LundqvistCenter for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, DenmarkDavid C. LangrethDepartment of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA
2010en
ABI
Abstract
We propose a second version of the van der Waals density functional of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-$N$ asymptote gradient correction in determining the vdW kernel. The predicted binding energy, equilibrium separation, and potential-energy curve shape are close to those of accurate quantum chemical calculations on 22 duplexes. We anticipate the enabling of chemically accurate calculations in sparse materials of importance for condensed matter, surface, chemical, and biological physics.
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