Related papers: Calculating dispersion interactions using maximall…
We calculate the properties of a graphene monolayer on the Ir(111) surface, using the model in which the periodicities of the two structures are assumed equal, instead of the observed slight mismatch which leads to a large superperiodic…
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 and other bonding. Here we present a first-principles density…
We study the accuracy of analytical wave function based many-body methods derived by energy minimization of a Jastrow-Feenberg ansatz for electrons (`Fermi hypernetted chain / Euler Lagrange' approach). Approximations to avoid the…
In principle, many-electron correlation energy can be precisely computed from a reduced Wigner distribution function ($\mathcal{W}$) thanks to a universal functional transformation ($\mathcal{F}$), whose formal existence is akin to that of…
Dispersion interactions are usually derived assuming fixed internal spectra of the interacting quantum systems. Here, we relax this assumption and study how self-consistent electromagnetic backaction modifies van der Waals interactions when…
We present a series of calculations of van der Waals (vdW) forces that show non-additive behavior. The results reveal effects of geometrical dependences of the dispersion forces, that are in strong contradictions to the results from…
A new method for the localization of crystalline orbitals for entangled energy bands is proposed. It is an extension of the Wannier-Boys algorithm [C. M. Zicovich-Wilson, R. Dovesi, and V. R. Saunders, J. Chem. Phys. 115, 9708 (2001)] which…
The van der Waals dispersion interaction between two chiral molecules in the presence of arbirary magnetoelectric media is derived using perturbation theory. To be general, the molecular polarisabilities are assumed to be of electric,…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…
Molecular dipole moment in liquid water is an intriguing property, partly due to the fact that there is no unique way to partition the total electron density into individual molecular contributions. The prevailing method to circumvent this…
The calculation of quasi-particle spectra based on the GW approximation is extended to systems of hundreds of atoms, thus expanding the size range of current approaches by more than one order of magnitude. This is achieved through an…
We present Wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread…
We have constructed maximally-localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from LDA and tight-binding Bloch wave functions. Each occupied Wannier function can be associated with…
This paper concerns the parameter estimation problem for the quadratic potential energy in interacting particle systems from continuous-time and single-trajectory data. Even though such dynamical systems are high-dimensional, we show that…
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…
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…
The numerically exact evaluation of the van der Waals interaction, also known as Casimir interaction when including retardation effects, constitutes a challenging task. We present a new approach based on the plane-wave basis and demonstrate…
Large biomolecular systems, whose function may involve thousands of atoms, cannot easily be addressed with parameter-free density functional theory (DFT) calculations. Until recently a central problem was that such systems possess an…
We formulate Wannier orbital overlap population and Wannier orbital Hamilton population to describe the contribution of different orbitals to electron distribution and their interactions. These methods, which are analogous to the well known…
We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a…