Related papers: Ab initio evaluation of complexation energies for …
Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the $N_{e}$ -electron systems in terms of the electron density $n_{\sigma e}\left( r\right) $ needed to…
A simple comparison between the exact and approximate correlation components U of the electron-electron repulsion energy of several states of few-electron harmonium atoms with varying confinement strengths provides a superior validation…
We report a study of the anisotropic exchange interactions in bulk CrO_2 calculated from first principles within density functional theory. We determine the exchange coupling energies, using both the experimental lattice parameters and…
An ab initio approach formulated under an entropy-inspired repartitioning of the electronic Hamiltonian is presented. This ansatz produces orbital eigenvalues each shifted by entropic contributions expressed as subsets of scaled pair…
An intercomparison exercise is described that examines Monte Carlo modelling of anthropomorphic voxel phantoms in an idealized ground-contamination photon exposure scenario. Thirteen participants calculated and submitted organ and effective…
It is shown that the DFT exchange and correlation functionals satisfy an expression that couples exchange and correlation functionals and functional derivatives evaluated at three different densities and for two particle numbers. This…
In this work density functional theory (DFT) and diffusion Monte Carlo (DMC) methods are used to calculate the binding energy of a H atom chemisorbed on the graphene surface. The Perdew-Burke-Ernzerhof (PBE) value of the binding energy is…
We study non-equipartition of energy in granular fluids composed by an arbitrarily large number of components. We focus on a simple mean field model, based upon a Maxwell collision operator kernel, and predict the temperature ratios for the…
Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on…
We compute the coefficient function for the charge-averaged W^(+/-)-exchange structure function F_3 in deep-inelastic scattering (DIS) to the third order in massless perturbative QCD. Our new three-loop contribution to this quantity forms,…
The recent non-local correlation functional of Vydrov and van Voorhis[J. Chem. Phys. 133, 244103 (2010)] is investigated and two new versions of the functional are suggested as being appropriate for describing van der Waals interactions in…
Intercalation reactions modify the charge density in van der Waals (vdW) materials through coupled electronic-ionic charge accumulation, and are susceptible to modulation by interlayer hybridization in vdW heterostructures. Here, we…
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…
The efficiency of the variational perturbation theory [Phys. Rev. C {\bf 62}, 045503 (2000)] formulated recently for many-particle systems is examined by calculating the ground state correlation energy of the 3D electron gas with the…
We present a unified description of the excitonic properties of four monolayer transition-metal dichalcogenides (TMDC's) using an equation of motion method for deriving the Bethe-Salpeter equation in momentum space. Our method is able to…
An efficient method to compute magnetic exchange interactions in systems with strong correlations is introduced. It is based on a magnetic force theorem which evaluates linear response due to rotations of magnetic moments and uses a novel…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
A systematic way of improving exchange-correlation energy functionals of density functional theory has been to make them satisfy more and more exact relations. Starting from the initial GGA functionals, this has culminated into the recently…
Knowledge of the properties of the exchange-correlation functional in the form $\frac 1\lambda v_{xc}([\rho _\lambda ],\frac{{\bf r}}\lambda )$, where $\rho _\lambda ({\bf r})=$ $\lambda ^3\rho (\lambda {\bf r}),$ is important when…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…