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An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a "single" (i.e. common to all points in the…
The stochastic density functional theory (sDFT) has exhibited advantages over the standard Kohn-Sham DFT method and has become an attractive approach for large-scale electronic structure calculations. The sDFT method avoids the expensive…
The accurate description of electronic properties and optical absorption spectra is a long-standing challenge for density functional theory. Recently, the introduction of screened range-separated hybrid (SRSH) functionals for solid-state…
A complete discrete set of spherical single-particle wave functions for studies of weakly-bound many-body systems is proposed. The new basis is obtained by means of a local-scale point transformation of the spherical harmonic oscillator…
Probability density functions form a specific class of functional data objects with intrinsic properties of scale invariance and relative scale characterized by the unit integral constraint. The Bayes spaces methodology respects their…
We studied the dynamical properties of Rabi oscillations driven by an alternating Rashba field applied to a two-dimensional (2D) harmonic confinement system. We solve the time-dependent (TD) Schr\"{o}dinger equation numerically and rewrite…
This paper presents a method for the numerical treatment of reaction-convection-diffusion problems with parameter-dependent coefficients that are arbitrary rough and possibly varying at a very fine scale. The presented technique combines…
Resolvent analysis is used to study the low-frequency behaviour of the laminar oblique shock wave / boundary layer interaction (SWBLI). It is shown that the computed optimal gain, which can be seen as a transfer function of the system,…
Carrying out a research program outlined by John S. Bell in 1987, we arrive at a relativistic version of the Ghirardi-Rimini-Weber (GRW) model of spontaneous wavefunction collapse. The GRW model was proposed as a solution of the measurement…
In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work. We propose a basis set in which each local orbital is…
Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…
In this paper a lower bound for solutions to the secular equation of the Schr\"odinger equation with basis functions discontinuous on boundaries of divided regions is given. If the functions do not have the discontinuity, the bound reduces…
Zak phase, which refers to the Berry's phase picked up by a particle moving across the Brillouin zone, characterizes the topological properties of Bloch bands in one-dimensional periodic system. Here the Zak phase in dimerized…
We propose an effective Hamiltonian formulation of quantum field theories using a Daubechies wavelet basis in position space. Combined with flow-equation methods of the similarity renormalization group (SRG), this approach provides an…
Much like their counterparts in homogenous elastic solids, waves in periodic media can be broadly classified into Floquet-Bloch body waves, and evanescent surface waves. Our goal is to elucidate the latter boundary layers, termed surface…
This paper is concerned with the Taylor-reduced basis method (Taylor-RBM) for the efficient approximation of eigenspaces of large scale parametric Hermitian matrices. The Taylor-RBM is a local model order reduction method, which constructs…
Reflected Brownian motion (RBM) in a wedge is a 2-dimensional stochastic process Z whose state space in R^2 is given in polar coordinates by S={(r,theta): r >= 0, 0 <= theta <= xi} for some 0 < xi < 2 pi. Let alpha= (theta_1+theta_2)/xi,…
On a finite time interval $(0,T)$, we consider the multiresolution Galerkin discretization of a modified Hilbert transform $\mathcal H_T$ which arises in the space-time Galerkin discretization of the linear diffusion equation. To this end,…
A microwave photonic short-time Fourier transform (STFT) system based on stabilized period-one (P1) nonlinear laser dynamics and stimulated Brillouin scattering (SBS) is proposed. By using an optoelectronic feedback loop, the…
In numerical simulations of many charged systems at the micro/nano scale, a common theme is the repeated solution of the Poisson-Boltzmann equation. This task proves challenging, if not entirely infeasible, largely due to the nonlinearity…