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The software package DIALECT is introduced, which provides the capability of calculating excited-state properties and nonadiabatic dynamics of large molecular systems and can be applied to simulate energy and charge-transfer processes in…

We show how a proper radial modulation of the composition of core-multi-shell nanowires critically enhances the control of the free-carrier density in the high-mobility core with respect to core-single-shell structures, thus overcoming the…

This paper investigates the spectral structure, numerical dispersion, and observability of fully discrete approximations of the one-dimensional wave equation by $P^k$ (local) discontinuous Galerkin methods. Characterizing the coupled…

Nanoscale control of charge doping in two-dimensional (2D) materials permits the realization of electronic analogs of optical phenomena, relativistic physics at low energies, and technologically promising nanoelectronics. Electrostatic…

We investigate the scattering of an electron by phonons in a small structure between two one-dimensional tight-binding leads. This model mimics the quantum electron transport through atomic wires or molecular junctions coupled to metallic…

Nanocomposites comprising of high surface area adsorption materials and nanosized transition metals have emerged as a promising strategy for hydrogen storage application due to their inherent ability to store atomic and molecular forms of…

Caching multimedia contents at the network edge is a key solution to decongest the amount of traffic in the backhaul link. In this paper, we extend and analyze the coded caching technique [1] in an unexplored scenario, i.e. at the edge of…

We investigate the optical response of a conduction electron in a helically twisted mesoscopic medium containing a screw dislocation and a uniform torsional background, in the presence of an axial magnetic field and an Aharonov--Bohm flux.…

We provide a simple scheme for predicting the electronic structure of van-der-Waals bound systems, based on the mere knowledge of the electronic structure of the subunits. We demonstrate this with the example of nano-peapods, consisting of…

As a key property of hadrons, the total width is quite difficult to obtain in theory due to the extreme complexity of the strong and electroweak interactions. In this work, a deep neural network model with the Transformer architecture is…

Edge computing promises to offer low-latency and ubiquitous computation to numerous devices at the network edge. For delay-sensitive applications, link delays can have a direct impact on service quality. These delays can fluctuate…

Bayesian optimization works effectively optimizing parameters in black-box problems. However, this method did not work for high-dimensional parameters in limited trials. Parameters can be efficiently explored by nonlinearly embedding them…

We developed a convolutional neural network (CNN) model capable of predicting the performance of various ion-doped NASICON compounds by leveraging extensive datasets from prior experimental investigation.The model demonstrated high accuracy…

With the recent advance of geometric deep learning, neural networks have been extensively used for data in non-Euclidean domains. In particular, hyperbolic neural networks have proved successful in processing hierarchical information of…

A pristine suspended carbon nanotube is a near ideal environment to host long-lived quantum states. For this reason, they have been used as the core element of qubits and to explore numerous condensed matter physics phenomena. One of the…

Binary codes can be used to speed up nearest neighbor search tasks in large scale data sets as they are efficient for both storage and retrieval. In this paper, we propose a robust auto-encoder model that preserves the geometric…

Graph neural networks (GNNs) have shown promise in learning the ground-state electronic properties of materials, subverting ab initio density functional theory (DFT) calculations when the underlying lattices can be represented as small…

We introduce new algorithms and provide example constructions of stabilizer models for the gapped boundaries, domain walls, and $0D$ defects of Abelian composite-dimensional twisted quantum doubles. Using the physically intuitive concept of…

The scattering of electromagnetic waves by three--dimensional periodic structures is important for many problems of crucial scientific and engineering interest. Due to the complexity and three-dimensional nature of these waves, the fast,…

Volume-preserving hyperelastic materials are widely used to model near-incompressible materials such as rubber and soft tissues. However, the numerical simulation of volume-preserving hyperelastic materials is notoriously challenging within…