Related papers: Elimination of the linearization error and improve…

We consider the numerical solution of partial differential equations with coefficients that are strongly heterogeneous in space. We provide an overview of higher-order localized orthogonal decomposition (LOD) methods for the elliptic…

Motivated by the recently proposed parallel orbital-updating approach in real space method, we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue…

The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…

In solid-state physics, energies of molecular systems are usually computed with a plane-wave discretization of Kohn-Sham equations. A priori estimates of plane-wave convergence for periodic Kohn-Sham calculations with pseudopotentials have…

We study the application of the Augmented Lagrangian Method to the solution of linear ill-posed problems. Previously, linear convergence rates with respect to the Bregman distance have been derived under the classical assumption of a…

This paper is devoted to numerical approximations for the wave equation with a multiscale character. Our approach is formulated in the framework of the Localized Orthogonal Decomposition (LOD) interpreted as a numerical homogenization with…

Despite the great success Kohn-Sham density functional theory (KS-DFT) has achieved, the delocalization error remains a major challenge for commonly used density functional approximations (DFAs), resulting in systematic errors in ionization…

We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector…

We have developed a Scalable Linear Augmented Slater-Type Orbital (LASTO) method for electronic-structure calculations on free-standing atomic clusters. As with other linear methods we solve the Schr\"odinger equation using a mixed basis…

The modified long-wavelength approximation (MLWA), a next order approximation beyond the Rayleigh limit, has been applied usually only to the dipole $\ell=1$ contribution and for the range of size parameters $x$ not exceeding $x\lesssim 1$…

We present an Augmented Lagrangian formulation and its real-space implementation for non-periodic orbital-free Density Functional Theory (OF-DFT) calculations. In particular, we rewrite the constrained minimization problem of OF-DFT as a…

We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…

As a representative mathematical expression of power flow (PF) constraints in electrical distribution system (EDS), the piecewise linearization (PWL) based PF constraints have been widely used in different EDS optimization scenarios.…

Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called $GW$ approximation, suffer from the usual slow convergence of energetic properties with respect to the size…

We analyse subleading electroweak effects in the top anti-top resonance production region in e+ e- collisions which arise due to the decay of the top and anti-top quarks into the W+ W- b bbar final state. These are NLO corrections adopting…

In this paper we use a unidirectional decomposition capable of furnishing localized wave pulses, with luminal and superluminal peak velocities, in exact form and totally free of backward components, which have been a chronic problem for…

We refit the NRL tight binding parameterization for Aluminium by Mehl \emph{et al} [Phys. Rev. B, 61, 4894 (2000)], to a database generated via full potential Linearized Augmented Plane Wave (LAPW) Density Functional Theory (DFT)…

We study polarisation of W-bosons produced in association with one jet at the LHC. In particular, we provide all necessary theoretical ingredients for the precise extraction of polarisation fractions. To that end, we present new polarised…

This paper presents an analytical framework for evaluating the coverage performance of the fluid antenna system (FAS)-enhanced LoRa wide-area networks (LoRaWANs). We investigate the effects of large-scale pathloss in LoRaWAN, small-scale…

We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT) as implemented in the ONETEP code. In traditional LS-DFT…