相关论文: Numerical computation of critical properties and a…
The density matrix formalism is a fundamental tool in studying various problems in quantum information processing. In the space of density matrices, the most well-known measures are the Hilbert-Schmidt and Bures-Hall ensembles. In this…
A method is proposed for the characterisation of the entropy of cellular structures, based on the compactivity concept for granular packings. Hamiltonian-like volume functions are constructed both in two and in three dimensions, enabling…
The fundamental quantity governing the mechanical and thermodynamic properties of a crystalline solid is its electronic charge density. Yet, its direct use for the rapid prediction of materials properties remains challenging due to its high…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
Nowadays, most structural integrity concepts rely on simplified isotropic ma-terial data that are used within continuum mechanics modeling approaches. In contrast, modern casting and forming processes yield complex microstruc-tures coming…
Point cloud registration is a central theme in computer vision, with alignment algorithms continuously improving for greater robustness. Commonly used methods evaluate Euclidean distances between point clouds and minimize an objective…
This contribution presents a method that aims at the numerical analysis of solids represented by oriented point clouds. The proposed approach is based on the Finite Cell Method, a high-order immersed boundary technique that computes on a…
Integrating datasets from different disciplines is hard because the data are often qualitatively different in meaning, scale, and reliability. When two datasets describe the same entities, many scientific questions can be phrased around…
Chemical graphs are simple undirected connected graphs, where vertices represent atoms in a molecule and edges represent chemical bonds. A degree-based topological index is a molecular descriptor used to study specific physicochemical…
The ever increasing availability of supercomputing resources led computer-based materials science into a new era of high-throughput calculations. Recently, Pizzi et al. [Comp. Mat. Sci. 111, 218 (2016)] introduced the AiiDA framework that…
Systems with different interactions could develop the same critical behaviour due to the underlying symmetry and universality. Using this principle of universality, we can embed critical correlations modeled on the 3D Ising model into the…
The structures, as building-blocks for designing functional nanomaterials, have fueled the development of versatile nanoprobes to understand local structures of noncrystalline specimens. Progresses in analyzing structures of individual…
The complexity of highly interconnected systems is rooted in the interwoven architecture defined by its connectivity structure. In this paper, we develop matrix energy of the underlying connectivity structure as a measure of topological…
We promote use of the geometric entropy formula derived by Holzhey et. al. from conformal field theory, $S_\ell\sim ({c}/{3}) \log(\sin{\pi\ell}/{N})$, to identify critical regions in zero temperature 1D quantum systems. The method is…
Large density fluctuations of conserved charges have been proposed as a promising signature for exploring the QCD critical point in heavy-ion collisions. These fluctuations are expected to exhibit a fractal or scale-invariant behavior,…
The fundamental non-Hermitian nature of the forms of coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present letter shows how this can be used to advantage. Specifically, the…
Deciphering the three-dimensional atomic structure of solid-solid interfaces in core-shell nanomaterials is the key to understand their remarkable catalytical, optical and electronic properties. Here, we probe the three-dimensional atomic…
Characterizing complexity and criticality in quantum systems requires diagnostics that are both computationally tractable and physically insightful. We apply a measure of quantum state complexity for n-qubit systems, defined as the…
Complex networks have been widely used in science and technology because of their ability to represent several systems. One of these systems is found in Biochemistry, in which the synthesis of new nanoparticles is a hot topic. However, the…
Much of our understanding of complex structures is based on simplification: for example, metal-organic frameworks are often discussed in the context of "nodes" and "linkers", allowing for a qualitative comparison with simpler inorganic…