Related papers: Van der Waals density functionals applied to solid…
We extend the method of Silvestrelli [P. L. Silvestrelli, J. Chem. Phys. 139, 054106 (2013)] to approximate long-range van der Waals interactions at the density functional theory level based on maximally localized Wannier functions combined…
An alternative type of approximation for the exchange and correlation functional in density functional theory is proposed. This approximation depends on a variable $u$ that is able to detect inhomogeneities in the electron density $\rho$…
In this paper, we show that first-principle calculations using a van der Waals density functional (vdW-DF), [Phys. Rev. Lett. $\mathbf{92}$, 246401 (2004)] permits determination of molecular crystal structure. We study the crystal…
The dielectric function is one of the most important quantities that describes the electrical and optical properties of solids. Accurate modeling of the frequency-dependent dielectric function has great significance in the study of the…
In this paper we employ all-electron \textit{ab-initio} time-dependent density functional theory based method to calculate the long range dipole-dipole dispersion coefficient (van der Waals coefficient) $C_{6}$ of sodium atom clusters…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
In this paper we employ all-electron time dependent density functional theory (TDDFT) to calculate the long range dipole-dipole dispersion coefficient (van der Waals coefficient) $C_{6}$ of alkali-metal atoms Li, Na, K, alkali-metal atom…
Semi-local density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ remarkably in the extent to which they capture…
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…
Hydrogen bonding is an important non-covalent interaction that plays a major role in molecular self-organization and supramolecular structures. It can be described accurately with ab initio quantum chemical wave function methods, which…
We use density functional theory and the van der Waals density functional (vdW-DF) method to determine the binding separation in bilayer and bulk graphane and study the changes in electronic band structure that arise with the multilayer…
Diffusion processes govern fundamental phenomena such as phase transformations, doping, and intercalation in van der Waals (vdW) bonded materials. Here, we quantify the diffusion dynamics of W atoms by visualizing the motion of individual…
Despite widespread discussion, the role of van der Waals dispersion forces in wetting remains unclear. Here we show that non-local correlations contribute substantially to the water-metal bond and that this is an important factor in…
Understanding molecular adsorption on surfaces underpins many problems in chemistry and materials science. Accurately and efficiently describing the adsorption has been a challenging task for first-principles methods as the process can…
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 van der Waals coefficients and the separation dependent retardation functions of the interactions between the atomically thin films of the multi-layered transition metal molybdenum disulfide (MoS$_2$) dichalcogenides with the alkali…
Exchange-correlation functionals with corrections for van der Waals interactions (PBE-D2, PBE-D3, PBE-D3(BJ), PBE-TS, optPBE-vdW and vdW-DF2) are tested for graphene and hexagonal boron nitride, both in the form of bulk and bilayer. The…
We present density functional theory calculations of the geometry, adsorption energy and electronic structure of thiophene adsorbed on Cu(111), Cu(110) and Cu(100) surfaces. Our calculations employ dispersion corrections and self-consistent…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
In order to resolve an outstanding discrepancy between experiment and theory regarding the ground-state structure of Mg(BH4)2, we examine the importance of long-range dispersive interactions on the compound's thermodynamic stability.…