Related papers: Calculating dispersion interactions using maximall…
Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization.…
We present a technique for partitioning the total energy from a semi-local density functional theory calculation into contributions from individual electronic states in a localized Wannier basis. We use our technique to reveal the key role…
In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…
The van der Waals interaction between two ground-state atoms is calculated for two electrically or magnetically polarizable particles embedded in a dispersive magneto-dielectric medium. Unlike previous calculations which infer the atom-atom…
Within the frame of macroscopic quantum electrodynamics in causal media, the van der Waals interaction between an atomic system and an arbitrary arrangement of dispersing and absorbing dielectric bodies including metals is studied. It is…
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 structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
A rigourous theory for the determination of the van der Waals interactions in colloidal systems is presented. The method is based on fluctuational electrodynamics and a multiple-scattering method which provides the electromagnetic Green's…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
We present a comprehensive methodology to enable addition of van der Waals (vdW) corrections to machine learning (ML) atomistic force fields. Using a Gaussian approximation potential (GAP) [Bart\'ok et al., Phys. Rev. Lett. 104, 136403…
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,…
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…
We propose a method for calculating Wannier functions of periodic solids directly from a modified variational principle for the energy, subject to the requirement that the Wannier functions are orthogonal to all their translations…
van der Waals interactions govern the physics of a plethora of molecular structures. It is well known that the leading term in the distance-based London expansion of the van der Waals energy for atomic and molecular dimers decays as…
A systematic approach for the construction of a density functional for van der Waals interactions that also accounts for saturation effects is described, i.e. one that is applicable at short distances. A very efficient method to calculate…
The van der Waals coefficients for the alkali-metal atoms from Na to Fr interacting in their ground states, are calculated using relativistic ab initio methods. The accuracy of the calculations is estimated by also evaluating atomic static…
We derive the exchange-correlation potential corresponding to the nonlocal van der Waals density functional [M. Dion, H. Rydberg, E. Schroder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)]. We use this potential…
The modeling of conformations and dynamics of (bio)polymers is of primary importance for understanding physicochemical properties of soft matter. Although short-range interactions such as covalent and hydrogen bonding control the local…
We review the formalisms of the self-consistent GW approximation to many-body perturbation theory and of the generation of optimally-localized Wannier functions from groups of energy bands. We show that the quasiparticle Bloch wave…
The maximally localized Wannier functions play a very important role in the study of chemical bonding, ballistic transport and strongly-correlated system, etc. A significant development in this branch was made in 1997 and conjectured that…