Related papers: Van der Waals Interactions in DFT using Wannier Fu…
The nonlocal correlation energy in the van der Waals density functional (vdW-DF) method [Phys. Rev. Lett. 92, 246401 (2004); Phys. Rev. B 76, 125112 (2007); Phys. Rev. B 89, 035412 (2014)] can be interpreted in terms of a coupling of…
Repulsive short-range and attractive long-range van der Waals (vdW) forces have an appreciable role in the behavior of extended molecular systems. When using empirical force fields - the most popular computational methods applied to such…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
We obtained new nonrelativistic expression for the dynamical van der Waals atom -surface interaction energy of very convenient form for different applications. It is shown that classical result (Ferrell and Ritchie, 1980) holds only for a…
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…
Two hybrid van der Waals density functionals (vdW-DFs) are constructed using 25%, Fock exchange with i) the consistent-exchange vdW-DF-cx functional and ii) with the vdW-DF2 functional. The ability to describe covalent and non-covalent…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
We define Wannier functions for interacting systems, and show that the results on the localization of the Wannier functions for non-interacting systems carry over to the Wannier functions for interacting systems. In addition we demonstrate…
In effective single-electron theories, self-interaction manifests itself through the unphysical dependence of the energy of an electronic state as a function of its occupation, which results in important deviations from the ideal Koopmans…
We show that the usual sum of $R^{-6}$ contributions from elements separated by distance $R$ can give \emph{qualitatively} wrong results for the electromagnetically non-retarded van der Waals interaction between non-overlapping bodies. This…
The processing and material properties of commercial organic semiconductors, for e.g. fullerenes is largely controlled by their precise arrangements, specially intermolecular symmetries, distances and orientations, more specifically,…
Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H$_{2}$ impingement against the stoichiometric PuO$_{2}$(111), the reduced…
As part of a project to obtain better optical response functions for nano materials and other systems with strong excitonic effects we here calculate the exchange-correlation (XC) potential of density-functional theory (DFT) at a level of…
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…
In classical density functional theory (DFT) the part of the Helmholtz free energy functional arising from attractive inter-particle interactions is often treated in a mean-field or van der Waals approximation. On the face of it, this is a…
Many-body theories such as dynamical mean field theory (DMFT) have enabled the description of the electron exchange-correlation interactions that are missing in current density functional theory (DFT) calculations. However, there has been…
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron…
We explore the derivation of interatomic exchange interactions in ferromagnets within density-functional theory (DFT) and the mapping of DFT results onto a spin Hamiltonian. We delve into the problem of systems comprising atoms with strong…
We present results for a density functional theory study of small water clusters and hexagonal ice Ih, using the van der Waals density functional (vdW-DF). In particular, we examine energetic, structural, and vibrational properties of these…
When the first four spectral moments are considered, spectral features missing in standard Kohn-Sham (KS) density-functional theory (DFT), such as upper and lower Hubbard bands, as well as spectral satellite peaks, can be described, and the…