SCAN+rVV10 has been demonstrated to be a versatile van der Waals (vdW) density functional that delivers good predictions of both energetic and structural properties for many types of bonding. Recently, the r$^{2}$SCAN functional has been devised as a revised form of SCAN with improved numerical stability. In this work, we refit the rVV10 functional to optimize the r$^{2}$SCAN+rVV10 vdW density functional, and test its performance for molecular interactions and layered materials. Our molecular tests demonstrate that r$^{2}$SCAN+rVV10 outperforms its predecessor SCAN+rVV10 in both efficiency (numerical stability) and accuracy. This good performance is also found in lattice constant predictions. In comparison with benchmark results from higher...
A recent paper [J. Chem. Phys. 132 (2010) 134705] illustrated the potential of the van der Waals den...
Is the plasmon description within the nonlocal correlation of the van der Waals density functional b...
We propose a second version of the van der Waals density functional of Dion et al. [Phys. Rev. Lett....
A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly supplement...
We present a simple revision of the VV10 nonlocal density functional by Vydrov and Van Voorhis [J. C...
We present a simple revision of the VV10 nonlocal density functional by Vydrov and Van Voorhis [J. C...
We propose a second version of the van der Waals density functional of Dion et al. [Phys. Rev. Lett....
We study the compatibility between the PBEsol exchange-correlation energy functional of Phys. Rev. L...
We introduce a new, general-purpose, range-separated hybrid van der Waals density \ph{functional, te...
A recent paper [J. Chem. Phys. 132 134705 (2010)] illustrated the potential of the van der Waals den...
Detailed physisorption data from experiment for the H2 molecule on low-index Cu surfaces challenge t...
The theoretical description of sparse matter attracts much interest, in particular for those ground-...
The development of new functionals and methods to accurately describe van der Waals forces in densit...
The potential energy surfaces (PES) of 28 simple rare-gas (Rg)-linear molecule van der Waals (vdW) c...
A recent paper [J. Chem. Phys. 132 (2010) 134705] illustrated the potential of the van der Waals den...
A recent paper [J. Chem. Phys. 132 (2010) 134705] illustrated the potential of the van der Waals den...
Is the plasmon description within the nonlocal correlation of the van der Waals density functional b...
We propose a second version of the van der Waals density functional of Dion et al. [Phys. Rev. Lett....
A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly supplement...
We present a simple revision of the VV10 nonlocal density functional by Vydrov and Van Voorhis [J. C...
We present a simple revision of the VV10 nonlocal density functional by Vydrov and Van Voorhis [J. C...
We propose a second version of the van der Waals density functional of Dion et al. [Phys. Rev. Lett....
We study the compatibility between the PBEsol exchange-correlation energy functional of Phys. Rev. L...
We introduce a new, general-purpose, range-separated hybrid van der Waals density \ph{functional, te...
A recent paper [J. Chem. Phys. 132 134705 (2010)] illustrated the potential of the van der Waals den...
Detailed physisorption data from experiment for the H2 molecule on low-index Cu surfaces challenge t...
The theoretical description of sparse matter attracts much interest, in particular for those ground-...
The development of new functionals and methods to accurately describe van der Waals forces in densit...
The potential energy surfaces (PES) of 28 simple rare-gas (Rg)-linear molecule van der Waals (vdW) c...
A recent paper [J. Chem. Phys. 132 (2010) 134705] illustrated the potential of the van der Waals den...
A recent paper [J. Chem. Phys. 132 (2010) 134705] illustrated the potential of the van der Waals den...
Is the plasmon description within the nonlocal correlation of the van der Waals density functional b...
We propose a second version of the van der Waals density functional of Dion et al. [Phys. Rev. Lett....