Related papers: Efficient Band Structure Unfolding with Atom-cente…
Spectral functions play a central role in the characterization of a wide range of physical systems, including strongly interacting quantum field theories and many-body systems. Their non-perturbative determination from Euclidean correlation…
One of the great challenges of modern science is to faithfully model, and understand, matter at a wide range of scales. Starting with atoms, the vastness of the space of possible configurations poses a formidable challenge to any simulation…
We introduce a new method for robust beamforming, where the goal is to estimate a signal from array samples when there is uncertainty in the angle of arrival. Our method offers state-of-the-art performance on narrowband signals and is…
Certain lattice wave systems in translationally invariant settings have one or more spectral bands that are strictly flat or independent of momentum in the tight binding approximation, arising from either internal symmetries or fine-tuned…
We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-consistent field (CASSCF) and its occupation-restricted…
Reduced basis methods provide a powerful framework for building efficient and accurate emulators. Although widely applied in many fields to simplify complex models, reduced basis methods have only been recently introduced into nuclear…
The electronic properties in a solid depend on the specific form of the wave-functions that represent the electronic states in the Brillouin zone. Since the discovery of topological insulators, much attention has been paid to the…
Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure…
In this paper we analyze the band-structure of two-dimensional (2D) halide perovskites by considering structures related to the simpler case of the series, (BA)$_2$PbI$_4$, in which PbI$_4$ layers are intercalated with butylammonium…
We present a flexible method that can calculate Bloch modes, complex band structures, and impedances of two-dimensional photonic crystals from scattering data produced by widely available numerical tools. The method generalizes previous…
Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…
In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic ($B$ field)…
Harmonic inversion is introduced as a powerful tool for both the analysis of quantum spectra and semiclassical periodic orbit quantization. The method allows to circumvent the uncertainty principle of the conventional Fourier transform and…
A rapid algorithm is derived for the Helmholtz--Hodge decomposition on the surface of the sphere in spherical coordinates. The algorithm uncouples modes of spherical harmonics with different absolute order, writes the conversion as…
The band offsets between crystalline and hydrogenated amorphous silicon (a-Si:H) are key parameters governing the charge transport in modern silicon hetrojunction solar cells. They are an important input for macroscopic simulators that are…
The projection of the eigenfunctions obtained in standard plane-wave first-principle calculations is used for analyzing atomic-orbital basis sets. The "spilling" defining the error in such a projection allows the evaluation of the quality…
The localization of electrons caused by atomic disorder is a well-known phenomenon. However, what circumstances allow electrons to remain delocalized and retain band-like characteristics even when the crystal structure is completely absent,…
Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using borophene because, as we will show in this letter, obtaining regions of the electronic bandstructure which act…
In this paper, we take a fresh look at using spectral analysis for assessing locking phenomena in finite element formulations. We propose to "measure" locking by comparing the difference between eigenvalue and mode error curves computed on…
A fast explicit operator splitting (FEOS) method for the molecular beam epitaxy model has been presented in [Cheng, et al., Fast and stable explicit operator splitting methods for phase-field models, J. Comput. Phys., submitted]. The…