Related papers: Unfolding first-principles band structures
The phase space structure of certain quantum states reveals structure on a scale that is small compared to the Planck area. Using an analog between the wavefunction of a single photon and the electric field of a classical ultrashort optical…
The optical properties of photonic structures made with more than two materials are very interesting for optical filtering and lighting applications. Herein, we compared the transmission properties of one-dimensional photonic crystals made…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
We develop a method for estimating the shear power spectra from weak lensing observations and test it on simulated data. Our method describes the shear field in terms of angular power spectra and cross correlation of the two shear modes…
Machine learning models can assist with metamaterials design by approximating computationally expensive simulators or solving inverse design problems. However, past work has usually relied on black box deep neural networks, whose reasoning…
One-dimensional superlattices with modulated coupling constants show rich topological properties and tunable edge states. Beyond the dimeric case, probing the topological properties of superlattices is a challenge. Here we suggest a rather…
We present a computationally efficient method to incorporate density-functional theory into the calculation of reflectivity in low-energy electron microscopy. The reflectivity is determined by matching plane waves representing the electron…
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise…
In this paper, we use the 'Quasi Normal Modes' (QNM) approach for discussing the transmission properties of double-side opened optical cavities: in particular, this approach is specified for one dimensional (1D) 'Photonic Band Gap' (PBG)…
Materials science and the study of the electronic properties of solids are a major field of interest in both physics and engineering. The starting point for all such calculations is single-electron, or non-interacting, band structure…
Research on two-dimensional van der Waals materials has demonstrated that the layer degree of freedom can significantly alter the physical properties of materials due to the substantial modification of bulk bands. Inspired by this concept,…
Variational methods in imaging are nowadays developing towards a quite universal and flexible tool, allowing for highly successful approaches on tasks like denoising, deblurring, inpainting, segmentation, super-resolution, disparity, and…
A mixed basis approach based on density functional theory is extended to one-dimensional(1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the…
Based on ab initio software packages using nonorthogonal localized orbitals, we develop a general scheme of calculating response functions. We test the performance of this method by calculating nonlinear optical responses of materials, like…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The Pipek-Mezey (PM) functional in combination with intrinsic…
The explicit dispersion equation for a one-dimensional periodic structure with alternative layers of left-handed material (LHM) and right-handed material (RHM) is given and analyzed. Some abnormal phenomena such as spurious modes with…
Spectral data is routinely broadened in order to improve appearance, approximate a higher sampling level or model experimental measurement effects. While there has been extensive work in the signal processing field to develop efficient…
Rescattering electrons offer great potential as probes of molecular properties on ultrafast timescales. The most famous example is molecular tomography, in which high harmonic spectra of oriented molecules are mapped to ``tomographic…
We present details of our effective computational methods based on the real-space finite-difference formalism to elucidate electronic and magnetic properties of the two-dimensional (2D) materials within the framework of the density…