Related papers: A van der Waals density functional for solids
Although density functional theory (DFT) in principle includes even long-range interactions, standard implementations employ local or semi-local approximations of the interaction energy and fail at describing the van der Waals interactions.…
An outstanding challenge of theoretical electronic structure is the description of van der Waals (vdW) interactions in molecules and solids. Renewed interest in resolving this is in part motivated by the technological promise of layered…
The Sutherland approximation to the van der Waals forces is applied to the derivation of a self-consistent Vlasov-type field in a liquid filling a half space, bordering vacuum. The ensuing Vlasov equation is then derived, and solved to…
Accurate modeling of electronic and structural properties of organic molecule-metal interfaces are challenging problems because of the complicated electronic distribution of molecule and screening of charges at the metallic surface. This is…
The structural and elastic properties of orthorhombic black phosphorus have been investigated using first-principles calculations based on density functional theory. The structural parameters have been calculated using the local density…
We propose a practical approach to spin-polarized systems within the van der Waals density functional (vdW-DF). The method was applied to a gas phase oxygen molecule and a parallel (H-type) pair of oxygen molecules. It was found that vdW-DF…
We investigate a recently developed approach [P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008); J. Phys. Chem. A 113, 5224 (2009)] that uses maximally localized Wannier functions to evaluate the van der Waals contribution to the…
We present a theoretical study of wetting phenomena and interactions between liquid-vapor interfaces based on the density functional theory. The focus is mostly on the impact of long-range van der Waals interactions both within the fluid…
Recent studies have revealed that the interlayer interaction in two-dimensional (2D) layered materials is not simply of van der Waals character but could coexist with quasi-bonding character. Here we classify the interlayer quasi-bonding…
The non-local van der Waals density functional (vdW-DF) approach is applied to calculate the binding of graphene to Ir(111). The precise agreement of the calculated mean height h = 3.41 {\AA} of the C atoms with their mean height h = (3.38…
Proton-transfer (PT) between organic complexes is a common and important biochemical process. Unfortunately, PT energy barriers are difficult to accurately predict using density functional theory (DFT); in particular, the generalized…
While the interactions between water molecules are dominated by strongly directional hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der Waals (vdW) forces are essential for understanding the properties of…
We present an approach for computing long-range van der Waals (vdW) interactions between complex molecular systems and arbitrarily shaped macroscopic bodies, melding atomistic treatments of electronic fluctuations based on density…
Beyond the study of individual materials, their interfaces and arising functionality are crucial enablers of fundamental science and technological applications. Recently, the arena of two-dimensional (2D) materials was extended to so-called…
We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function technique. With respect…
We present a theoretical study of the structural, electronic and transport properties of bulk Bi2Te3 within density functional theory taking into account the van der Waals interactions (vdW) and the quasiparticle self-energy corrections. It…
Recently, Tao and Mo developed a new nonempirical semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density matrix expansion corrected to reproduce the fourth-order gradient expansion…
It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield structural and diffusive properties in reasonable agreement…
The adsorption of benzene and C60 on graphene and boron nitride (BN) is studied using density functional theory with the non-local correlation functional vdW-DF. By comparing these systems we can systematically investigate their adsorption…
The method based on fast Fourier transforms proposed by G. Rom\'an-P\'erez 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…