Related papers: Optimization of Ab-Initio Based Tight-Binding Mode…

The Empirical Tight Binding(ETB) method is widely used in atomistic device simulations. The reliability of such simulations depends very strongly on the choice of basis sets and the ETB parameters. The traditional way of obtaining the ETB…

In recent years, two-dimensional twisted systems have gained increasing attention. However, the calculation of electronic structures in twisted material has remained a challenge. To address this, we have developed a general computational…

Using dimensionally reduced models for the numerical simulation of thin objects is highly attractive as this reduces the computational work substantially. The case of narrow thin elastic bands is considered and a convergent finite element…

The ideas of the linear combination of atomic orbitals (LCAO) method, well known from the study of electrons, is extended to the classical wave case. The Mie resonances of the isolated scatterer in the classical wave case, are analogous to…

The goal of this paper is to relate the capacitance matrix formalism to the tight-binding approximation. By doing so, we open the way to the use of mathematical techniques and tools from condensed matter theory in the mathematical and…

Reduced order models are computationally inexpensive approximations that capture the important dynamical characteristics of large, high-fidelity computer models of physical systems. This paper applies machine learning techniques to improve…

In this paper we employ a combined {\it ab initio} and tight-binding approach to obtain the electronic and optical properties of hydrogenated InN nanowires. We first discuss InN band structure for the wurtzite structure calculated at the…

A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The…

We present an accurate ab initio tight-binding model, capable of describing the dynamics of Dirac points in tunable honeycomb optical lattices following a recent experimental realization [L. Tarruell et al., Nature 483, 302 (2012)]. Our…

We explore band structures of one-dimensional open systems described by periodic non-Hermitian operators, based on continuum models and tight-binding models. We show that imaginary scalar potentials do not open band gaps but instead lead to…

From the order-N electronic-structure formulation, a Hamiltonian is derived, of which lowest eigen state is the generalized or composite-band Wannier state. This Hamiltonian maps the locality of the Wannier state to that of a virtual…

We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…

Moir\'e superlattices in two-dimensional (2D) materials exhibit rich quantum phenomena, but ab initio modelling of these systems remains computationally prohibitive. Existing machine learning methods for accelerating density-functional…

We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…

Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in…

Fibrous networks are ideal functional materials since they provide mechanical rigidity at low weight. Such structures are omnipresent in natural biomaterials from cells to tissues, as well as in man-made materials from polymeric composites…

In this paper, we develop an accurate and efficient framework for computing subwavelength guided modes in high-contrast periodic media with line defects, based on a tight-binding approximation. The physical problem is formulated as an…

Despite their rich information content, electronic structure data amassed at high volumes in $ab$ $initio$ molecular dynamics simulations are generally under-utilized. We introduce a transferable high-fidelity neural network representation…

A new model for computer simulation of solids, composed of bonded rigid body particles, is proposed. Vectors rigidly connected with particles are used for description of deformation of a single bond. The expression for potential energy of…

One- and two-dimensional bilayer systems are examples of ultra-tunable quantum materials that are considered as the basis for the new generation of electronic and photonic devices. Here we develop a general theory of the electron band…