A scheme within density functional theory is proposed that provides a practical way to generalize unrestricted geometries the method applied with some success layered [H. Rydberg et al., Phys. Rev. Lett. 91, 126402 (2003)]. It includes van der Waals forces in seamless fashion. By expansion second order carefully chosen quantity contained long-range part of correlation functional, nonlocal correlations are expressed terms density-density interaction formula. contains relatively simple...

To understand sparse systems, we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully functional form [Phys. Rev. B 62, 6997 (2000)]] of density-functional theory (DFT) is applied here to the layered systems graphite, boron nitride, molybdenum sulfide compute bond lengths, binding energies, compressibilities. These key examples show that DFT with generalized-gradient approximation does not apply calculating...

Sparse matter is abundant and has both strong local bonds weak nonbonding forces, in particular nonlocal van der Waals (vdW) forces between atoms separated by empty space. It encompasses a broad spectrum of systems, like soft matter, adsorption systems biostructures. Density-functional theory (DFT), long since proven successful for dense seems now to have come point, where useful extensions sparse are available. In particular, functional form, vdW-DF (Dion et al 2004 Phys. Rev. Lett. 92...

It is shown that it now possible to include van der Waals (vdW) interactions via a nonempirical implementation of density functional (DF) theory describe the correlation energy in electronic structure calculations on infinite systems no particular symmetry. The vdW-DF [Phys. Rev. Lett. 92, 246401 (2004)] applied adsorption benzene and naphthalene an sheet graphite, as well binding between two graphite sheets. A comparison with recent thermal-desorption data B 69, 155406 shows great promise...

We develop a proper nonempirical spin-density formalism for the van der Waals density functional (vdW-DF) method. show that this generalization, termed svdW-DF, is firmly rooted in single-particle nature of exchange and we test it on range spin systems. investigate detail role nonlocal correlation driven adsorption H_{2} CO_{2} linear magnets Mn-MOF74, Fe-MOF74, Co-MOF74, Ni-MOF74. In all cases, find plays significant during process despite general weakness molecular-magnetic responses. The...

Abstract The details of a density functional that includes van der Waals (vdW) interactions are presented. In particular we give some key steps the transition from form for fully planar systems to procedure realistic layered compounds have symmetry only on large‐distance scales, and which strong covalent bonds within layers. It is shown random‐phase approximation original can be replaced by an exact at large separation between vdW interacting fragments seamless as merge. An latter renders...

The importance of stacking interactions for the Twist and stability DNA is investigated using fully ab initio van der Waals density functional (vdW-DF).1,2 Our results highlight role that binary between adjacent sets base pairs play in defining sequence-dependent Twists observed high-resolution experiments. Furthermore, they demonstrate additional gained by presence thymine due to methyl with neighboring bases, thus adding our understanding mechanisms contribute relative RNA. mapping energy...

Potassium intercalation in graphite is investigated by first-principles theory. The bonding the potassium-graphite compound reasonably well accounted for traditional semilocal density-functional theory (DFT) calculations. However, to investigate intercalate formation energy from pure potassium atoms and requires use of a description interlayer binding thus consistent account nonlocal dispersive interactions. This included seamlessly with ordinary DFT van der Waals (vdW-DF) approach [M. Dion...

The physisorption of the nucleobases adenine (A), cytosine (C), guanine (G), thymine (T), and uracil (U) on graphene is studied using several variants density functional theory (DFT): generalized gradient approximation with inclusion van der Waals interaction (vdW) based TS approach (Tkatchenko Scheffer 2009 Phys. Rev. Lett. 102 073005) our simplified version this (here called sTS), vdW-DF (Dion et al 2004 92 246401) vdW-DF2 (Lee 2010 B 82 081101), DFT-D2 (Grimme 2006 J. Comput. Chem. 27...

The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory. One proposed approach, the van der Waals (vdW-DF) method, rests on strong physical foundations and offers simple yet accurate robust functionals. A very recent within this method called vdW-DF-cx [K. Berland P. Hyldgaard, Phys. Rev. B 89, 035412 (2014)] stands out its attempt to use an exchange energy derived from same...

Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401 (2004)] pseudopotential-planewave scheme. The vdW-DF its account the long-ranged van der Waals interactions gives not only stabilized structure but also values of lattice parameters in quite good agreement experimental data, giving promise successful...

A proper interpretation of the van der Waal density functional (vdW-DF), developed by a collaboration between groups from Rutgers and Chalmers, had been lacking since was originally proposed. This paper closes this important gap placing vdW-DF methodology into context Rapcewicz Ashcroft's work on non-local correlations.

First-principles calculations of phenol adsorbed on two different surfaces, graphite(0001) and $\ensuremath{\alpha}\text{\ensuremath{-}}{\mathrm{Al}}_{2}{\mathrm{O}}_{3}(0001)$, are performed with traditional semilocal density functional theory (DFT) a recently presented (vdW-DF) that incorporates the dispersive van der Waals (vdW) interactions [Phys. Rev. Lett. 92, 246401 (2004)]. The vdW-DF is decisive importance for describing vdW bond phenol-graphite system gives secondary but not...

Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals (vdW) interactions other bonding. Here we present a first-principles density-functional theory (DFT) study of layered oxide $({\text{V}}_{2}{\text{O}}_{5})$ bulk structure which shows charge voids in between layers highlight role vdW forces building up material cohesion. The result previous studies involving semilocal approximations...

An early van der Waals density functional (vdW-DF) described layered systems (such as graphite and graphene dimers) using a layer-averaged electron in the evaluation of nonlocal correlations. This vdW-DF version was also adapted to approximate binding polycyclic aromatic hydrocarbons (PAHs) (Chakarova S D Schröder E 2005 J. Chem. Phys. 122 054102). In parallel that PAH study, new (Dion M, Rydberg H, E, Langreth C Lundqvist B I 2004 Rev. Lett. 92 246401) developed provides accounts...

The adsorption of an adenine molecule on graphene is studied using a first-principles van der Waals functional, vdW-DF (Dion et al 2004 Phys. Rev. Lett. 92 246401). cohesive energy ordered overlayer also estimated. For the single molecule, we determine optimal binding configuration and by translating rotating molecule. for found to be 711 meV, which close calculated similarly sized naphthalene. On basis single-molecular configuration, estimate two-dimensional overlayer. We find significantly...

Detailed physisorption data from experiment for the H(2) molecule on low-index Cu surfaces challenge theory. Recently, density functional theory (DFT) has been developed to account nonlocal correlation effects, including van der Waals (dispersion) forces. We show that vdW-DF2 gives a potential-energy curve, potential-well energy levels and difference in lateral corrugation promisingly close results obtained by resonant elastic backscattering-diffraction experiments. The backscattering...

The adsorption energies and orientation of methanol on graphene are determined from first‐principles density functional calculations. We employ the well‐tested vdW‐DF method that seamlessly includes dispersion interactions with all more close‐ranged result in bonds like covalent hydrogen bonds. a single molecule small clusters is studied at various coverages. Adsorption or high coverages (less than monolayer) found to be preferable, C‐O axis approximately parallel plane graphene. calculated...

The dispersive interaction between nanotubes is investigated through ab initio theory calculations and in an analytical approximation. A van der Waals density functional (vdW-DF) [M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004)] used to determine compare the binding of a pair as well nanotube crystal. To analyze importance morphology, we further results our simple result that obtain for well-separated nanotubes. In contrast traditional calculations, vdW-DF study predicts intertube vdW...

Detailed experimental data for physisorption potential-energy curves of H2 on low-indexed faces Cu challenge theory. Recently, density-functional theory has been developed to also account nonlocal correlation effects, including van der Waals forces. We show that one functional, denoted vdW-DF2, gives a curve promisingly close the experiment-derived physisorptionenergy curve. The comparison indications further improvements functionals.

In most cases, transfer of chemical‐vapor‐deposited 2D materials from metallic foil catalysts onto a target substrate is the necessary step for their promising fundamental studies and applications. Recently, highly efficient nondestructive electrochemical delamination method has been proposed as an alternative to conventional etching method, which alleviates problem cost environment pollution because it eliminates need etch away metals. Here, mechanism bubbling process elucidated by studying...