Related papers: Maximally localized Wannier functions from PAW or …
We present novel non-parametric representation math for local pseudopotentials (PP) based on Gaussian Process Regression (GPR). Local pseudopotentials are needed for materials simulations using Orbital-Free Density Functional Theory…
We calculate effective potentials in scalar field theories on the maximally supersymmetric pp-wave background in ten dimensions. For this purpose we have to work in the light-cone formulation, and hence we introduce two methods to compute…
The ionization potential of molecular chains is well-known to be a tunable nano-scale property that exhibits clear quantum confinement effects. State-of-the-art methods can accurately predict the ionization potential in the small molecule…
The sharp Wolff-type decoupling estimates of Bourgain--Demeter are extended to the variable coefficient setting. These results are applied to obtain new sharp local smoothing estimates for wave equations on compact Riemannian manifolds,…
We present a local representation of the electronic dielectric response function, based on a spatial partition of the dielectric response into contributions from each Wannier function using a generalized density functional perturbation…
We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electronic-structure calculations. The compactness of the…
We develop a method to design tunable quasiperiodic structures of particles suspended in a fluid by controlling standing acoustic waves. One application of our results is to ultrasound directed self-assembly, which allows fabricating…
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…
We introduce an automated workflow for generating non-empirical Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functionals. WOT-SRSH functionals have been shown to yield highly accurate fundamental band gaps,…
We consider a real periodic Schr\"odinger operator and a physically relevant family of $m \geq 1$ Bloch bands, separated by a gap from the rest of the spectrum, and we investigate the localization properties of the corresponding composite…
In this paper we present calculations on the electronic band structure of a two-dimensional lateral superlattice subject to a perpendicular magnetic field by employing a projection operator technique based on the ray-group of…
A mixed basis all-electron full-potential method, which uses two kinds of augmented waves, the augmented plane waves and the muffin-tin orbitals simultaneously, in addition to the local orbitals, was proposed by Kotani and van Schilfgaarde…
Two-wave with diffuse power (TWDP) is one of the most promising models for description of small-scale fading effects in emerging wireless networks. However, its current statistical characterization has several fundamental issues. Primarily,…
We develop a method to estimate the power spectrum of a stochastic process on the sphere from data of limited geographical coverage. Our approach can be interpreted either as estimating the global power spectrum of a stationary process when…
We present a new full-potential method to solve the one-body problem, for example, in the local density approximation. The method uses the augmented plane waves (APWs) and the generalized muffin-tin orbitals (MTOs) together as basis sets to…
Creating macroscopic spatial superposition states is crucial for investigating matter-wave interferometry and advancing quantum sensor technology. Currently, two potential methods exist to achieve this objective. The first involves using…
Wave equations are fundamental to describing a vast array of physical phenomena, yet their simulation in inhomogeneous media poses a computational challenge due to the highly oscillatory nature of the solutions. To overcome the high costs…
Surface plasmons have attracted growing interest from the photonics community due to their inherent ability to controllably confine light below the diffraction limit and their direct application in trapping and transporting matter at the…
A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…
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…