相关论文: Workhorse minimally-empirical dispersion-corrected…

The newly developed "strongly constrained and appropriately normed" (SCAN) meta-generalized-gradient approximation (meta-GGA) can generally improve over the non-empirical Perdew-Burke-Ernzerhof (PBE) GGA not only for strong chemical…

The recent non-local correlation functional of Vydrov and van Voorhis[J. Chem. Phys. 133, 244103 (2010)] is investigated and two new versions of the functional are suggested as being appropriate for describing van der Waals interactions in…

A central aim of materials discovery is an accurate and numerically reliable description of thermodynamic properties, such as the enthalpies of formation and decomposition. The r$^2$SCAN revision of the strongly constrained and…

Six recently developed exchanged functionals for pairing with different two versions of van der Waals density functionals (vdW-DF) are tested for weakly bonded solids. The test, using 26 layered weakly bonded compounds, benchmarks the…

Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…

We propose a second version of the van der Waals density functional (vdW-DF2) 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…

Recently, the nonlocal van der Waals (vdW) density functionals [M. Dion, H. Rydberg, E. Schroeder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)] have attracted considerable attention due to their good performance…

The van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a promising approach for including dispersion in approximate density functional theory exchange-correlation functionals. Indeed, an…

A simplification of the VV10 van der Waals density functional [J. Chem. Phys. 133, 244103 (2010)] is made by an approximation of the integrand of the six-dimentional integral in terms of a few products of three-dimensional density-like…

The cohesive energy, equilibrium lattice constant, and bulk modulus of noble metals are computed by different van der Waals-corrected Density Functional Theory methods, including vdW-DF, vdW-DF2, vdW-DF-cx, rVV10 and PBE-D. Two…

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…

We investigate basic hydrogen quantities like the molecular bond length, the molecular dissociation energy and the van-der-Waals interaction in idealized situations in an effort to discern a suitable exchange-correlation functional for the…

The non-local van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a very promising scheme for the efficient treatment of dispersion bonded systems. We show here that the accuracy of vdW-DF can be…

Accurate prediction of electronic and optical excitations in van der Waals (vdW) materials is a long-standing challenge for density functional theory. The recently proposed Wannier-localized optimally-tuned screened range-separated hybrid…

A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…

In density functional theory, the SCAN (Strongly Constrained and Appropriately Normed) and r2SCAN functionals significantly improve over generalized gradient approximation functionals such as PBE (Perdew-Burke-Ernzerhof) in predicting…

We introduce a new, general-purpose, range-separated hybrid van der Waals density \ph{functional, termed vdW-DF-ahbr,} within the non-empirical vdW-DF method [JPCM 32, 393001 (2020)]. It combines correlation from vdW-DF2 with a screened…

In this work, we study structural and vibrational properties of multilayer graphene using density-functional theory (DFT) with van der Waals (vdW) functionals. Initially, we analyze how different vdW functionals compare by evaluating the…

We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions to weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are…

A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which…