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The nonlocal van der Waals (NL-vdW) functionals [Dion et al., Phys. Rev. Lett. 92, 246401 (2004)] are being applied more and more frequently in solid-state physics, since they have shown to be much more reliable than the traditional semilocal functionals for systems where weak interactions play a major role. However, a certain number of NL-vdW functionals have been proposed during the last few years, such that it is not always clear which one should be used. In this work, an assessment of NL-vdW functionals is presented. Our test set consists of weakly bound solids, namely rare gases, layered systems like graphite, and molecular solids, but also strongly bound solids in order to provide a more general conclusion about the accuracy of NL-vdW functionals for extended systems. We found that among the tested functionals, rev-vdW-DF2 [Hamada, Phys. Rev. B 89, 121103(R) (2014)] is very accurate for weakly bound solids, but also quite reliable for strongly bound solids.
The method based on fast Fourier transforms proposed by G. Roman-Perez and J. M. Soler [Phys. Rev. Lett. 103, 096102 (2009)], which allows for a computationally fast implementation of the nonlocal van der Waals (vdW) functionals, has significantly co
The bulk piezoelectric response, as measured by the piezoelectric modulus tensor (textbf{d}), is determined by a combination of charge redistribution due to strain and the amount of strain produced by the application of stress (stiffness). Motivated
The rapid discovery of two-dimensional (2D) van der Waals (vdW) quantum materials has led to heterostructures that integrate diverse quantum functionalities such as topological phases, magnetism, and superconductivity. In this context, the epitaxial
The nonlocal correlation energy in the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92, 246401 (2004); Phys. Rev. B 76, 125112 (2007); Phys. Rev. B 89, 035412 (2014)] can be interpreted in terms of a coupling of zero-point energ
We present the idea and illustrate potential benefits of having a tool chain of closely related regular, unscreened and screened hybrid exchange-correlation (XC) functionals, all within the consistent formulation of the van der Waals density function