Related papers: General Electronic Structure Calculation Method fo…
The search for one-dimensional (1D) topologically-protected electronic states has become an important research goal for condensed matter physics owing to their potential use in spintronic devices or as a building block for topologically…
We analyze the structure of two dimensional disordered cellular systems generated by extensive computer simulations. These cellular structures are studied as topological trees rooted on a central cell or as closed shells arranged…
Twisted double bilayer graphene has recently emerged as an interesting moir\'e material that exhibits strong correlation phenomena that are tunable by an applied electric field. Here we study the atomic and electronic properties of three…
Atomically thin group-VIB transition metal dichalcogenides (TMDs) have recently emerged as a new class of two-dimensional (2D) semiconductors with extraordinary properties including the direct band gap in the visible frequency range, the…
The twistor method is applied for obtaining examples of generalized Kaehler structures which are not yielded by Kaehler structures.
Twisted assemblies of filaments in ropes, cables and bundles are essential structural elements in wide use in macroscopic materials as well as within the cells and tissues of living organisms. We develop the unique, non-linear elastic…
A solid object's geometry, density, and elastic moduli completely determine its spectrum of normal modes. Solving the inverse problem - determining a material's elastic moduli given a set of resonance frequencies and sample geometry -…
Traditional trial-and-error methods are obstacles for large-scale searching of new optoelectronic materials. Here, we introduce a method combining high-throughput ab initio calculations and machine-learning approaches to predict…
In this paper, we review some recent work on amorphous materials using current "first principles" electronic structure/molecular dynamics techniques. The main theme of the paper is to emphasize new directions in the use of such ab initio…
A twist between two systems offers the possibility to drastically change the underlying physical properties. To that end, we study the bandstructure of twisted moir\'e potentials in detail. At sets of commensurate twisting angles, the low…
A fundamental problem in studying and modeling economic and financial systems is represented by privacy issues, which put severe limitations on the amount of accessible information. Here we introduce a novel, highly nontrivial method to…
The exploration of quantum phenomena in complex materials such as moir\'e superlattices is limited by the O(N^3) scaling of conventional electronic structure methods. Here we introduce a high-performance tight-binding framework that reduces…
In this article we propose and numerically implement a mathematical model for the simulation of three-dimensional semiconductor devices characterized by an heterogeneous material structure. The model consists of a system of nonlinearly…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
The number of distinguishable inherent structures of a liquid is the key component to understanding the thermodynamics of glass formers. In the case of hard potential systems such as hard discs, spheres and ellipsoids, an inherent structure…
Given the growing significance of 2D materials in various optoelectronic applications, it is imperative to have simulation tools that can accurately and efficiently describe electron correlation effects in these systems. Here, we show that…
In electronic structure calculations, various material properties can be obtained by means of computing the total energy of a system as well as derivatives of the total energy w.r.t. atomic positions. The derivatives, also known as…
Twisted two-dimensional (2D) layered materials exhibit many novel and unique phenomena, such as insulation and superconductivity transition, and superlubricity. However, the effect of twisting on these phenomena remains unclear. A key…
The diverse and intriguing phenomena observed in twisted bilayer systems, such as graphene and transition metal dichalcogenides, prompted new questions about the emergent effects that they may host. However, the practical challenge of…
We consider a multiscale approach based on immersed methods for the efficient computational modeling of tissues composed of an elastic matrix (in two or three-dimensions) and a thin vascular structure (treated as a co-dimension two…