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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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Kyuho Lee
Sonoma State University
Éamonn Murray
Rutgers, The State University of New Jersey
Lingzhu Kong
Tianjin Economic-Technological Development Area
Physical Review B
Rutgers, The State University of New Jersey
Technical University of Denmark
Chalmers University of Technology
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Lee et al. (Wed,) studied this question.
synapsesocial.com/papers/69dcc2dd25b1b6cb333599c7 — DOI: https://doi.org/10.1103/physrevb.82.081101