Related papers: Asymptotic Correction Schemes for Semilocal Exchan…
State-based peridynamic models provide an important extension of bond-based models that allow the description of general linearly elastic materials. Meshfree discretizations of these nonlocal models are attractive due to their ability to…
We present an ab initio description of optical and shallow-core x-ray absorption spectroscopies in a unified formalism based on the pseudopotential plane-wave method at the level of the Bethe-Salpeter equation (BSE) within Green's functions…
We investigate the properties of norm-conserving pseudopotentials (effective core potentials) generated by inversion of the Hartree-Fock equations. In particular we investigate the asymptotic behaviour as $\mathbf{r} \to \infty$ and find…
Given an independent and identically distributed source $X = \{X_i \}_{i=1}^{\infty}$ with finite Shannon entropy or differential entropy (as the case may be) $H(X)$, the non-asymptotic equipartition property (NEP) with respect to $H(X)$ is…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
Density-functional theory (DFT) has become the workhorse of modern computational chemistry, with dispersion corrections such as the exchange-hole dipole moment (XDM) model playing a key role in high-accuracy modelling of large-scale…
This paper studies properties of binary runlength-limited sequences with additional constraints on their Hamming weight and/or their number of runs of identical symbols. An algebraic and a probabilistic (entropic) characterization of the…
We classify the local asymptotic behavior of positive singular solutions to a class of subcritical sixth order equations on the punctured ball. Initially, using a version of the integral moving spheres technique, we prove that solutions are…
The performance of several common approximations for the exchange-correlation kernel within time-dependent density-functional theory is tested for elementary excitations in the homogeneous electron gas. Although the adiabatic local-density…
In this paper, the asymptotic behavior of abstract strongly coupled hyperbolic equations with one infinite memory term is investigated, one specific case of which is the model for describing the dynamical behaviour of magnetic effected…
We present and test a new approximation for the exchange-correlation (xc) energy of Kohn-Sham density functional theory. It combines exact exchange with a compatible non-local correlation functional. The functional is by construction free…
Density function theory is the workhorse of modern electronic structure theory. However, its accuracy in practical calculations is limited by the choice of the exchange-correlation potential. In this respect, two-dimensional materials pose…
Million-atom quantum simulations are in principle feasible with Orbital-Free Density Functional Theory (OF-DFT) because the algorithms only require simple functional minimizations with respect to the electron density function. In this…
Asymptotic expansions of Green functions and spectral densities associated with partial differential operators are widely applied in quantum field theory and elsewhere. The mathematical properties of these expansions can be clarified and…
The aim of this paper is to extend the global error estimation and control addressed in Lang and Verwer [SIAM J. Sci. Comput. 29, 2007] for initial value problems to finite difference solutions of semilinear parabolic partial differential…
We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…
It has been known for some time that the exchange-correlation potential in time-dependent density functional theory is an intrinsically nonlocal functional of the density as soon as one goes beyond the adiabatic approximation. In this paper…
We present an investigation into the transferability of pseudopotentials (PPs) with a nonlinear core correction (NLCC) using the Goedecker, Teter, and Hutter (GTH) protocol across a range of pure GGA, meta-GGA and hybrid functionals, and…
The incorporation of a strong interaction regime within the approximate, semilocal exchange-correlation functionals still remains a very challenging task for density functional theory. One of the promising attempts in this direction is the…
The development of new exchange-correlation functionals within density functional theory means that increasingly accurate information is accessible at moderate computational cost. Recently, a newly developed self-consistent hybrid…