Related papers: A general algorithm for calculating irreducible Br…

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…

The best way to combine the results of deep learning with standard 3D reconstruction pipelines remains an open problem. While systems that pass the output of traditional multi-view stereo approaches to a network for regularisation or…

This short note presents some variant schemes of boundary variation diminishing (BVD) algorithm in one dimension with the results of numerical tests for linear advection equation to facilitate practical use. In spite of being presented in…

The balanced incomplete block design (BIBD) problem is a difficult combinatorial problem with a large number of symmetries, which add complexity to its resolution. In this paper, we propose a dual (integer) problem representation that…

The generalized Brillouin zone (GBZ), which is the core concept of the non-Bloch band theory to rebuild the bulk boundary correspondence in the non-Hermitian topology, appears as a closed loop generally. In this work, we find that even if…

For a function that is analytic on and around an interval, Chebyshev polynomial interpolation provides spectral convergence. However, if the function has a singularity close to the interval, the rate of convergence is near one. In these…

Inverse design of inorganic crystals, in which structures are generated to satisfy a target property while preserving diversity and physical plausibility, remains more demanding than ab initio generation, as property conditioning can…

A new section of databases and programs devoted to double crystallographic groups (point and space groups) has been implemented in the Bilbao Crystallographic Server (http://www.cryst.ehu.es). The double crystallographic groups are required…

Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a…

Integration-by-parts (IBP) reduction is one of the essential steps in evaluating Feynman integrals. A modern approach to IBP reduction uses modular arithmetic evaluations with parameters set to numerical values at sample points, followed by…

This paper considers the shape formation problem within the 3D hybrid model, where a single agent with a strictly limited viewing range and the computational capacity of a deterministic finite automaton manipulates passive tiles through…

Efficient computation of lattice defect geometries such as point defects, dislocations, disconnections, grain boundaries, interfaces and free surfaces requires accurate coupling of displacements near the defect to the long-range elastic…

This article presents an algorithm to compute digital images of Voronoi, Johnson-Mehl or Laguerre diagrams of a set of punctual sites, in a domain of a Euclidean space of any dimension. The principle of the algorithm is, in a first step, to…

Cubic spline interpolation on Euclidean space is a standard topic in numerical analysis, with countless applications in science and technology. In several emerging fields, for example computer vision and quantum control, there is a growing…

In this paper, a synergistic computational/experimental approach is presented for the rapid discovery and characterization of novel alloys within the compositionally complex (i.e., "medium/high entropy") refractory alloy space of…

Binary embeddings provide efficient and powerful ways to perform operations on large scale data. However binary embedding typically requires long codes in order to preserve the discriminative power of the input space. Thus binary coding…

We present a scheme for the improved description of the long-range interatomic force constants in a more accurate way than the procedure which is commonly used within plane-wave based density-functional perturbation-theory calculations. Our…

A new differential-recurrence relation for the B-spline functions of the same degree is proved. From this relation, a recursive method of computing the coefficients of B-spline functions of degree $m$ in the Bernstein-B\'{e}zier form is…

In this investigation, we propose several algorithms to recover the location and intensity of a radiation source located in a simulated 250 m x 180 m block in an urban center based on synthetic measurements. Radioactive decay and detection…

The development of spintronic devices demands the existence of materials with some kind of spin splitting (SS). In this Data Descriptor, we build a database of ab initio calculated SS in 2D materials. More than that, we propose a workflow…