Higher-accuracy van der Waals density functional

By Kyuho Lee, 'Eamonn D. Murray, Lingzhu Kong, B. Lundqvist, D. Langreth. 2010

2,121 citations recorded by the source corpus.

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.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/ed9dcd154f2332a18f75185e1b6ee0c6a11dfcc8

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In Atomic and Molecular Physics, and Optics

In Electrical and Electronic Engineering

In Materials Chemistry

Citations in the corpus

Density functional theory: Foundations reviewed (2014, methodology): “Attempts to introduce nonlocal correlation to DFT, such as the random phase approximation (RPA) [707,708] or the nonlocal van der Waals functionals, [709–712] are being investigated, but unfortunately the improvement comes with a significant increase in the computational cost.”
A New Equation of State for Dense Hydrogen–Helium Mixtures (2019, background): “…that for liquid hydrogen, pressures obtained with the Perdew-Burke-Ernzerhof functional (Perdew et al. 1996) and by the van der Waals functional (Lee et al. 2010) functionals can differ by as much as ∼ 10-20% for a given density in the present domain of interest (Morales et al. 2013; see also…”