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For many-electron systems, the second-order reduced density matrix (2-RDM) provides sufficient information for characterizing their properties of interests in physics and chemistry, ranging from total energy, magnetism, quantum correlation…
Atomically thin van der Waals magnetic materials have not only provided a fertile playground to explore basic physics in the two-dimensional (2D) limit but also created vast opportunities for novel ultrafast functional devices. Here we…
Experimental testing on dry woven fabrics exhibits a complex set of evidences that are difficult to be completely described using classical continuum models. The aim of this paper is to show how the introduction of energy terms related to…
We explore the influence of geometry in the critical behavior of sparse long-range spin models. We examine a model with interactions that can be continuously tuned to induce distinct changes in the metric, topology, and dimensionality of…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…
Cellular structures must organize themselves within strict physical constraints, operating with finite resources and well-defined boundaries. Classical systems demonstrate only passive responses to boundaries, from surface energy…
Two-dimensional (2D) materials are frequently associated with the sheets which form bulk layered compounds bonded by van der Waals (vdW) forces. The anisotropy and weak interaction between the sheets have also been the main criteria in the…
Integrated computational materials engineering (ICME) has significantly enhanced the systemic analysis of the relationship between microstructure and material properties, paving the way for the development of high-performance materials.…
We introduce a variational manifold of simple tensor network states for the study of a family of constrained models that describe spin-1/2 systems as realized by Rydberg atom arrays. Our manifold permits analytical calculation via…
Magnetic nanoparticles and their magnetization dynamics play an important role in many applications. We focus on magnetization dynamics in large ensembles of single domain nanoparticles being characterized by either Brownian or N\'{e}el…
An open problem in applied mathematics is to predict interesting molecules which are realistic targets for chemical synthesis. In this paper, we use a spin Hamiltonian-type model to predict molecular magnets (MMs) with magnetic moments that…
Although considerable attention has been devoted to the development of models for isothermal, rate-independent plasticity, many high-consequence performance assessments involve viscoplastic processes that generate substantial heat. In…
We present a novel approach to spin manipulation in atomic-scale nanostructures. Our ab initio calculations clearly demonstrate that it is possible to tune magnetic properties of sub-nanometer structures by adjusting the geometry of the…
A promising approach to improve climate-model simulations is to replace traditional subgrid parameterizations based on simplified physical models by machine learning algorithms that are data-driven. However, neural networks (NNs) often lead…
Upon a matrix representation of a binary bipartite network, via the permutation invariance, a coupling geometry is computed to approximate the minimum energy macrostate of a network's system. Such a macrostate is supposed to constitute the…
The electromagnetic properties of 2D materials are modeled either as single sheets with a surface susceptibility or conductivity, or as thin films of finite thickness with an effective permittivity. Their intrinsic anisotropy, however, has…
Artificial Spin Ices are two dimensional arrays of magnetic, interacting nano-structures whose geometry can be chosen at will, and whose elementary degrees of freedom can be characterized directly. They were introduced at first to study…
This work aims to describe a mathematical model and a numerical method to simulate a thin anisotropic composite membrane moving and deforming in 3D space under a dynamic load of an arbitrary time and space profile. The model and the method…
Magnetic structures are known to possess magnon excitations confined to their surfaces and interfaces, but these spatially localized modes are often not resolved in spectroscopy experiments. We develop a theory to calculate the confined…
Quantum spin Hall insulators, or synonymously known as 2D topological insulators, are crucial 2D systems hosting topologically protected edge states. The working temperature of this topological quantum phase is dictated by the inverted…