Related papers: Electronic structure of random binary alloys : an …
We introduce a family of numerical algorithms for the solution of linear system in higher dimensions with the matrix and right hand side given and the solution sought in the tensor train format. The proposed methods are rank--adaptive and…
The Sn-induced $\sqrt3 \times \sqrt3$ surface reconstruction on Si(111) has been investigated by material-specific many-body calculations and by angle-resolved photoelectron spectroscopy (ARPES). This triangular surface system in the low…
A general method is presented for modeling high entropy alloys as ensembles of randomly sampled, ordered configurations on a given lattice. Statistical mechanics is applied post hoc to derive the ensemble properties as a function of…
Gravitational wave sources with electromagnetic counterparts have highlighted the need for predictive, interpretable models linking the parameters of compact binary systems to post-merger remnants and mass outflows. In this work, we explore…
Nonlinear optical responses are becoming increasingly relevant for characterizing the symmetries and quantum geometry of electronic phases in materials. Here, we develop an expanded diagrammatic scheme for calculating spatially dispersive…
We use ab initio electronic-structure methods to investigate random-matrix theory (RMT) universality in molecular electronic structure. Using single-reference electronic structure methods, including Hartree-Fock, configuration-interaction…
Reaction-diffusion systems are used to represent many biological and physical phenomena. They model the random motion of particles (diffusion) and interactions between them (reactions). Such systems can be modelled at multiple scales with…
So far, it represents a challenging task to reproduce angle-resolved photoelectron (ARPES) spectra of epitaxial silicene by first-principles calculations. Here, we report on the resolution of the previously controversial issue related to…
We develop a statistical theory of stimulated Brillouin backscatter (BSBS) of a spatially and temporally partially incoherent laser beam for laser fusion relevant plasma. We find a new collective regime of BSBS (CBSBS) with intensity…
Ultrasonic backscatter measurements are widely used for microstructural characterisation. However, in materials containing strong anisotropy and spatial heterogeneity, the interpretation of backscatter signals becomes challenging because…
Synthetic Aperture Radar (SAR) utilizes the movement of the radar antenna over a specific area of interest to achieve higher spatial resolution imaging. In this paper, we aim to investigate the realization of SAR imaging for a stationary…
An advanced full-wave time-domain numerical model for reverse saturable absorption (RSA) is presented and verified against established methods. Rate equations, describing atomic relaxations and excitation dynamics, are coupled to Maxwell…
We propose a new space-variant anisotropic regularisation term for variational image restoration, based on the statistical assumption that the gradients of the target image distribute locally according to a bivariate generalised Gaussian…
In this paper, the sphere bound (SB) is revisited within a general bounding framework based on nested Gallager regions. The equivalence is revealed between the SB proposed by Herzberg and Poltyrev and the SB proposed by Kasami et al.,…
The quaternary alloy AlCrTiV has been proposed as both a lightweight high entropy alloy and also a functional spin filter material based on the Heusler structure. Experimental investigations to-date, based on X-ray diffraction, offer…
The alternating (zigzag) numbers $A_n$, counting the ascending alternating permutations of $\left\{1,\cdots,n\right\}$ and defined by the exponential generating function $\tan x+\sec x$, admit several classical combinatorial and analytic…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
This paper investigates multiuser multi-input single-output downlink symbiotic radio communication systems assisted by an intelligent reflecting surface (IRS). Different from existing methods ideally assuming the secondary user (SU) can…
Transition of an electron from a free to a bound state is critical in determining the qualitative shape of the spectrum in high-order harmonic generation (HHG), and in tomographic imaging of orbitals. We calculate and compare the…
In this article, we present a novel approach for block-structured adaptive mesh refinement (AMR) that is suitable for extreme-scale parallelism. All data structures are designed such that the size of the meta data in each distributed…