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Higher-accuracy van der Waals density functional Kyuho Lee,1 amonn D. Murray,1 Lingzhu Kong,1 Bengt I. Lundqvist,2,3 and David C. Langreth1
 

Summary: Higher-accuracy van der Waals density functional
Kyuho Lee,1 ╔amonn D. Murray,1 Lingzhu Kong,1 Bengt I. Lundqvist,2,3 and David C. Langreth1
1
Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA
2Department of Applied Physics, Chalmers University of Technology, SE-41296 G÷teborg, Sweden
3Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark,
DK-2800 Kongens Lyngby, Denmark
Received 12 March 2010; revised manuscript received 8 July 2010; published 4 August 2010
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.
DOI: 10.1103/PhysRevB.82.081101 PACS number s : 71.15.Mb, 31.15.E
The van der Waals vdW attraction is a quantum-
mechanical phenomenon with charge fluctuations in one part
of an atomic system that are electrodynamically correlated
with charge fluctuations in another. The vdW force at one
point thus depends on charge events at another region and is

  

Source: Ahlers, Guenter - Department of Physics, University of California at Santa Barbara

 

Collections: Physics