Related papers: General Electronic Structure Calculation Method fo…

In this paper we introduce and study a twisted tensor product construction of nonlocal vertex algebras. Among the main results, we establish a universal property and give a characterization of a twisted tensor product. Furthermore, we give…

Using the generalized entropies which depend on two parameters we propose a set of quantitative characteristics derived from the Information Geometry based on these entropies. Our aim, at this stage, is modest, as we are first constructing…

Extended defects in crystals, such as dislocations, stacking faults and grain boundaries, play a crucial role in determining a wide variety of materials properties. Extended defects can also lead to novel electronic properties in…

Small-twist-angle bilayer graphene supports strongly correlated insulating states and superconductivity. Twisted few-layer graphene systems are likely to open up new directions for strong correlation physics in moir\'e superlattices. We…

In this work we present a new method for the calculation of the electrostrictive properties of materials using density functional theory. The method relies on the thermodynamical equivalence, in a dielectric, of the quadratic mechanical…

The exact solution of Schrodinger equation for atoms, molecules and extended systems continues to be a "Holy Grail" problem that the entire field has been striving to solve since its inception. Recently, breakthroughs have been made in the…

The properties of soft electronic materials depend on the coupling of electronic and conformational degrees of freedom over a wide range of spatiotemporal scales. Description of such properties requires multiscale approaches capable of, at…

Moir\'e superlattices have emerged as a versatile platform for exploring a wide range of ex- otic quantum phenomena. Unlike angstrom-scale materials, the moir\'e length-scale system contains a large number of atoms, and its electronic…

Tight triangulations are exotic, but highly regular objects in combinatorial topology. A triangulation is tight if all its piecewise linear embeddings into a Euclidean space are as convex as allowed by the topology of the underlying…

Advancements in modern semiconductor devices increasingly depend on the utilization of amorphous materials and the reduction of material thickness, pushing the boundaries of their physical capabilities. The mechanical properties of these…

We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…

An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…

The structure of low-carbon steel after twist extrusion is tested with using electron backscattered diffraction. It has been shown that warm twist extrusion results in grain refinement with conservation of a substantial part of high-angle…

We introduce and study the definition, main properties and applications of iterated twisted tensor products of algebras, motivated by the problem of defining a suitable representative for the product of spaces in noncommutative geometry. We…

Moir\'e patterns made of two-dimensional (2D) materials represent highly tunable electronic Hamiltonians, allowing a wide range of quantum phases to emerge in a single material. Current modeling techniques for moir\'e electrons requires…

We introduce a minimum tight-binding model with only three parameters extracted from graphene and untwisted bilayer graphene. This model reproduces quantitatively the electronic structure of not only these two systems and bulk graphite near…

The relative orientation (twist) of successive layers of stacked two-dimensional (2D) materials creates variations in the interlayer atomic registry. The variations often form a super lattice, called a moir\'e pattern, which can alter…

In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T-matrix and fluctuating exchange approximations has been proposed. This method is less…

Here we introduce a numerical method for computing conductivity via the Kubo Formula for incommensurate 2D bilayer heterostructures using a tight-binding framework. We begin with deriving the momentum space formulation and Kubo Formula from…

Mathematical descriptions of dynamical systems are deeply rooted in topological spaces defined by non-Euclidean geometry. This paper proposes leveraging structure-rich geometric spaces for machine learning to achieve structural…