Related papers: General Electronic Structure Calculation Method fo…
We generalize the continuum model for Moir\'e structures made from twisted graphene layers, in order to include lattice relaxation and the formation of channels at very small (marginal) twist angles. We show that a precise description of…
The experimental observations of many interaction-driven electronic phases in moir\'e superlattices have stimulated intense theoretical and experimental efforts to understand and engineer these correlated physics. Strain is a powerful tool…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
We investigate the structure and electronic spectra properties of two-dimensional amorphous bismuthene structures and show that these systems are topological insulators. We employ realistic modeling of amorphous geometries together with…
Twisted bilayer graphene (tBLG) provides a fascinating platform for engineering flat bands and inducing correlated phenomena. By designing the stacking architecture of graphene layers, twisted multilayer graphene can exhibit different…
An efficient and robust linear scaling method is presented for large scale {\it ab initio} electronic structure calculations of a wide variety of materials including metals. The detailed short range and the effective long range…
Two-dimensional (2D) layered materials, demonstrating significantly different properties from their bulk counterparts, offer a materials platform with potential applications from energy to information processing devices. Although some…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the relevant partial differential equations. In this context, the…
In this paper, the electronic properties of 30{\deg} twisted double bilayer graphene, which loses the translational symmetry due to the incommensurate twist angle, are studied by means of the tight-binding approximation. We demonstrate the…
We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…
Motivated by some results in classical differential geometry, we give a constructive procedure for building up a connection over a (twisted) tensor product of two algebras, starting from connections defined on the factors. The curvature for…
Given a designer created free-form surface in 3d space, our method computes a grid composed of elastic elements which are completely planar and straight. Only by fixing the ends of the planar elements to appropriate locations, the 2d grid…
Some basic geometric properties of doubly twisted product immersions are established.
We developed a fast numerical methodfor complex symmetric shifted linear systems, which is motivated by the quantum-mechanical (electronic-structure) theory in nanoscale materials. The method is named shifted Conjugate Orthogonal Conjugate…
First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…
We construct a braided structure on the algebra of K\"ahler differential forms of a commutative algebra twisted by an endomorphism. This generalises the construction done in M. Karoubi, Quantum Methods in Algebraic Topology, see…
We have evaluated the energies required to twist carbon nanotubes (NTs), and investigated the effects of these distortions on their electronic structure and electrical properties. The computed distortion energies are high, indicating that…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…
We describe how we have used tight binding calculations as a quick, efficient tool to search for possible structures of Bi nanolines on Si(001). After identifying promising candidate structures, we have concentrated on these with \textit{ab…