Related papers: Efficient Band Structure Unfolding with Atom-cente…
Soft x-ray emission and absorption spectroscopy of the O K-edge are employed to investigate the electronic structure of wurtzite ZnO(0001). A quasiparticle band structure calculated within the GW approximation agrees well with the data,…
In this article, we combine the periodic sinc basis set with a curvilinear coordinate system for electronic structure calculations. This extension allows for variable resolution across the computational domain, with higher resolution close…
This paper presents a deep unfolding-supported coordinated multipoint beam pattern synthesis (DUCoMP-BPS) scheme to overcome the high complexity, poor adaptability, and limited scalability of traditional cell-free anti-jamming beamforming.…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
We propose a full-wave pseudo-analytical numerical electromagnetic (EM) algorithm to model subsurface induction sensors, traversing planar-layered geological formations of arbitrary EM material anisotropy and loss, which are used, for…
We present detailed first-principles calculations for the normal state electronic properties of the high T$_C$ superconductor Bi$_2$Sr$_2$CaCu$_2$O$_8$, by means of the linearized augmented plane wave (LAPW) method within the framework of…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
A twist between two systems offers the possibility to drastically change the underlying physical properties. To that end, we study the bandstructure of twisted moir\'e potentials in detail. At sets of commensurate twisting angles, the low…
Improved performance in higher-order spectral density estimation is achieved using a general class of infinite-order kernels. These estimates are asymptotically less biased but with the same order of variance as compared to the classical…
Blending of semiconductors for controlling the energy levels (band structure engineering) is an important technique, in particular, for optoelectronic applications. The underlying physics is the delocalized Bloch states, which average over…
Predicting electronic band structures from crystal structures is crucial for understanding structure-property correlations in materials science. First-principles approaches are accurate but computationally intensive. Recent years, machine…
Topological flat bands, such as the band in twisted bilayer graphene, are becoming a promising platform to study topics such as correlation physics, superconductivity, and transport. In this work, we introduce a generic approach to…
Rapid design and development of the emergent ultra-wide bandgap semiconductors Ga$_2$O$_3$ and Al$_2$O$_3$ requires a compact model of their electronic structures, accurate over the broad energy range accessed in future high-field,…
A strategy for the systematic design of polymeric superlattices with tailor-made mini-bandgaps and carrier mini-effective masses is described and computationally implemented by means of an envelope crystalline-orbital method, which is a…
Hyperspectral image analysis often requires selecting the most informative bands instead of processing the whole data without losing the key information. Existing band reduction (BR) methods have the capability to reveal the nonlinear…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
We develop a framework to describe a wide class of flat-band models, with and without a translational symmetry, by using "molecular orbitals" introduced in the prior work (HATSUGAI Y. and MARUYAMA I., \textit{EPL}, \textbf{95}, (2011)…
We recently found that the electromagnetic scattering problem can be very fast in an approach expressing the fields in terms of orthonormal basis functions. In this paper we apply computational conformal geometry with the conformal energy…