Related papers: Asymptotic Correction Schemes for Semilocal Exchan…
We test the accuracy of the revised Perdew-Burke-Ernzerhof exchange-correlation density functional (PBEsol) for metallic bulk and surface systems. It is shown that, on average, PBEsol yields equilibrium volumes and bulk moduli in close…
With the aim of constructing an electronic structure approach that systematically goes beyond the GW and random phase approximation (RPA) we introduce a vertex correction based on the exact-exchange (EXX) potential of time-dependent density…
The exact universal functional of integer charge leads to an extension to fractional charge asymptotically when it is applied to a system made of asymptotically separated densities. The extended functional is asymptotically local and is…
Functional linear regression has recently attracted considerable interest. Many works focus on asymptotic inference. In this paper we consider in a non asymptotic framework a simple estimation procedure based on functional Principal…
Exponential decay estimates of a general linear weakly damped wave equation are studied with decay rate lying in a range. Based on the $C^0$-conforming finite element method to discretize spatial variables keeping temporal variable…
Consider the semiparametric transformation model $\Lambda_{\theta_o}(Y)=m(X)+\epsilon$, where $\theta_o$ is an unknown finite dimensional parameter, the functions $\Lambda_{\theta_o}$ and $m$ are smooth, $\epsilon$ is independent of $X$,…
We derive an asymptotic formula for operator product expansion coefficients of heavy operators in two dimensional conformal field theory. This follows from modular invariance of the genus two partition function, and generalises the…
Spatial structure can arise in spatial point process models via a range of mechanisms, including neighbour-dependent directionally biased movement. This spatial structure is neglected by mean-field models, but can have important effects on…
The demand for pseudopotentials constructed for a given exchange-correlation (XC) functional far exceeds the supply, necessitating the use of those commonly available. The number of XC functionals currently available is in the hundreds, if…
A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without…
For a singularly perturbed system of reaction--diffusion equations, assuming that the 0th order solutions in regular and singular regions are all stable, we construct matched asymptotic expansions for formal solutions to any desired order…
The exact exchange-correlation (xc) kernel $f_\mathrm{xc}(x,x',\omega)$ of linear response time-dependent density functional theory is computed over a wide range of frequencies, for three canonical one-dimensional finite systems. Methods…
Consistency between the exchange-correlation (xc) functional used during pseudopotential construction and planewave-based electronic structure calculations is important for an accurate and reliable description of the structure and…
We present a scattering model for nuclei with similar masses. In this three-body model, the projectile has a core+valence structure, whereas the target is identical to the core nucleus. The three-body wave functions must be symmetrized for…
This paper investigates the asymptotic behaviour of solutions to certain infinite systems of ordinary differential equations. In particular, we use results from ergodic theory and the asymptotic theory of $C_0$-semigroups to obtain a…
We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and non-metals.…
The Becke-Johnson exchange potential [J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However, in its original form the potential may dramatically fail in…
This paper is concerned with investigating the asymptotic behavior of the gradients of solutions to a class of elliptic systems with general boundary data, especially covering the Lam\'{e} systems, in a narrow region. The novelty of this…
We consider the transmission eigenvalues for a bounded scatterer with a periodically varying index of refraction, and derive the first order corrections to the limiting transmission eigenvalues. We assume the scatterer contrast to be of one…
This paper presents an asymptotically compatible error bound for the finite element method (FEM) applied to a nonlocal diffusion model. The analysis covers two scenarios: meshes with and without shape regularity. For shape-regular meshes,…