Related papers: A Single Twist-Angle Selection Method for the Elec…
This study investigates the influence of fiber spatial distribution on the transverse mechanical properties of unidirectionally reinforced continuous-fiber composites. A Swelling & Random Migration algorithm was employed to generate…
We propose a self-consistent method for electronic structure calculations of correlated systems, which combines the local spin-density approximation (LSDA) and the dynamical mean field theory (DMFT). The LSDA part is based on the exact…
Multiple scattering theory is applied to the study of clusters of point-like scatterers attached to a thin elastic plate and arranged in quasi-periodic distributions. Two type of structures are specifically considered: the twisted bilayer…
We introduce a tempering approach with stochastic density functional theory (sDFT), labeled t-sDFT, which reduces the statistical errors in the estimates of observable expectation values. This is achieved by rewriting the electronic density…
In twisted bilayer graphene (TBG), a twist-angle-dependent competition between interlayer stacking energy and intralayer elastic energy results in flat rigid layers at large twist angles and lattice reconstruction at small twist angles.…
The salient property of the electronic band structure of twisted bilayer graphene (TBG), at the so-called magic angle (MA), is the emergence of flat bands around the charge neutrality point. These bands are associated with the observed…
The electric structure of twisted bilayer GeSe, which shows a rectangular moir\'{e} pattern, is analyzed using a $\bm{k}\cdot\bm{p}$ type effective continuum model. The effective model is constructed on the basis of the the local…
The algebraic properties of flattenings and subflattenings provide direct methods for identifying edges in the true phylogeny -- and by extension the complete tree -- using pattern counts from a sequence alignment. The relatively small…
Biaxial strain effects on electronic structures and thermoelectric properties of monolayer $\mathrm{PtTe_2}$ are investigated by using generalized gradient approximation (GGA) plus spin-orbit coupling (SOC) for the electron part and GGA for…
The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to account for fractional occupations. In addition, an on-site correction leads to marked qualitative and quantitative improvements over the…
We develop an atomistic, nearest-neighbor sp3s* tight-binding Hamiltonian to investigate the electronic structure of dilute bismide alloys of GaP and GaAs. Using this model we calculate that the incorporation of dilute concentrations of Bi…
Protein structure prediction often hinges on multiple sequence alignments (MSAs), which underperform on low-homology and orphan proteins. We introduce PLAME, a lightweight MSA design framework that leverages evolutionary embeddings from…
Mixtures of skew-t distributions offer a flexible choice for model-based clustering. A mixture model of this sort can be implemented using a variety of formulations of the skew-t distribution. Herein we develop a mixture of skew-t factor…
A new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencing (AFD) and uses atomic pseudo orbitals produced by the…
Materials with ring-shaped electronic bands are promising thermoelectric candidates, since their unusual dispersion shape is predicted to give large power factors. While previous calculations of these materials have relied on the assumption…
Transient stability analysis (TSA) plays an important role in power system analysis to investigate the stability of power system. Traditionally, transient stability analysis methods have been developed using time domain simulation by means…
The tight-binding model of a graphene bilayer is used to find the gap between the conduction and valence bands, as a function of both the gate voltage and as the doping by donors or acceptors. The total Hartree energy is minimized and the…
We investigate the electronic structure of alternating-twist triple Bernal-stacked bilayer graphene (t3BG) as a function of interlayer coupling $\omega$, twist angle $\theta$, interlayer potential difference $\Delta$, and top-bottom…
We propose a novel approach to detect the binding between proteins making use of the anomalous diffraction of natively present heavy elements inside the molecule 3D structure. In particular, we suggest considering sulfur atoms contained in…
This paper is concerned with fault estimation in a class of nonlinear fractional order systems using a new super twisting algorithm based second order step by step sliding mode observer. Since the existing sliding mode observers are…