Related papers: Choosing Tight-Binding Models for Accurate Optoele…
We present a theoretical study of single-particle and many-body properties of twisted bilayer WSe$_2$. For single-particle physics, we calculate the band topological phase diagram and electron local density of states (LDOS), which are found…
A new approximate method to calculate exchange-correlation contributions in the framework of first-principles tight-binding molecular dynamics methods has been developed. In the proposed scheme on-site (off-site) exchange-correlation matrix…
We describe and implement a first-principles algorithm based on maximally-localized Wannier functions for calculating the shift-current response of piezoelectric crystals in the independent-particle approximation. The proposed algorithm…
We explore the band structure and ballistic electron transport in twisted bilayer $\textrm{MoS}_2$ using Density Functional Theory (DFT). The sphagetti like bands are unfolded to generate band structures in the primitive unit cell of the…
The dynamics of the driven tight binding model for Wannier-Stark systems is formulated and solved using a dynamical algebra. This Lie algebraic approach is very convenient for evaluating matrix elements and expectation values. It is also…
Optical binding interactions between laser-trapped spherical microparticles are familiar in a wide range of trapping configurations. Recently it has been demonstrated that these experiments can be accurately modeled using Mie scattering or…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
Optically levitated dielectric nanoparticles have become valuable tools for precision sensing and quantum optomechanical experiments. To predict the dynamic properties of a particle trapped in an optical tweezer with high fidelity, a tool…
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 derive electronic structure models for weakly interacting bilayers such as graphene-graphene and graphene-hexagonal boron nitride, based on density functional theory calculations followed by Wannier transformation of electronic states.…
The emergence of transition metal dichalcogenides (TMDs) as 2D electronic materials has stimulated proposals of novel electronic and photonic devices based on TMD heterostructures. Here we report the determination of band offsets in TMD…
We calculate correlation functions of exactly-solvable one-dimensional flat-band models by utilizing the "molecular-orbital" representation. The models considered in this paper have a gapped ground state with flat-band being fully occupied,…
We theoretically study the optical absorption property of twisted bilayer graphenes with various stacking geometries, and demonstrate that the spectroscopic characteristics serve as a fingerprint to identify the rotation angle between two…
We study interacting bosons in a two dimensional bipartite optical lattice. By focusing on the regime where the first three excited bands are nearly degenerate we derive a three orbital tight-binding model which captures the most relevant…
Single-particle continuum models such as the popular Bistritzer-MacDonald model have become powerful tools for predicting electronic phenomena of incommensurate 2D materials and the development of many-body models aimed to model…
We study the electronic and optical properties of strained single-layer SnC in the density functional theory (DFT) and tight-binding models. We extract the hopping parameters tight-binding Hamiltonian for monolayer SnC by considering the…
The quasiparticle (QP) band structures of both strainless and strained monolayer MoS$_{2}$ are investigated using more accurate many body perturbation \emph{GW} theory and maximally localized Wannier functions (MLWFs) approach. By solving…
A tight-binding parametrization for silicon, optimized to correctly reproduce effective masses as well as the reciprocal space positions of the conduction-band minima, is presented. The reliability of the proposed parametrization is…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…
We propose that we can realize "tight-binding photonic bands" in metallophotonic waveguide networks, where the photonic bound states localized around the crossings of a network form a tight-binding band. The formation of bound states at the…