Related papers: kdotpy: $\mathbf{k}\cdot\mathbf{p}$ theory on a la…
In the band theory, first-principles calculations, the tight-binding method and the effective $k\cdot p$ model are usually employed to investigate the electronic structure of condensed matters. The effective $k\cdot p$ model has a compact…
We present PYATB, a Python package designed for computing band structures and related properties of materials using the ab initio tight-binding Hamiltonian. The Hamiltonian is directly obtained after conducting self-consistent calculations…
Pseudopotentials, tight-binding models, and $k\cdot p$ theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here we present the first new method in decades, which we call…
The Hofstadter model successfully describes the behavior of non-interacting quantum particles hopping on a lattice coupled to a gauge field, and hence is ubiquitous in many fields of research, including condensed matter, optical, and atomic…
The k.p perturbation method for determination of electronic structure first pioneered by Kohn and Luttinger continues to provide valuable insight to several band structure features. This method has been adopted to heterostructures confined…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
We theoretically demonstrate that the desired $p_{x,y}$-orbital honeycomb electron lattice can be readily realized by arranging CO molecules into a hexagonal lattice on Cu(111) surface with scanning tunneling microscopy (STM). The…
We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of…
A key objective of computational solid state physics is to predict electronic properties of periodic materials. However, electronic structure simulations based on density functional theory fail to predict experimental results if…
Synthetic dimensions have generated great interest for studying many types of topological, quantum, and many-body physics, and they offer a flexible platform for simulation of interesting physical systems, especially in high dimensions. In…
Kitaev model has both Abelian and non-Abelian anyonic excitations. It can act as a starting point for topological quantum computation. However, this model Hamiltonian is difficult to implement in natural condensed matter systems. Here we…
Modern applications require a robust and theoretically solid tool for the realistic modeling of electronic states in low dimensional nanostructures. The $k \cdot p$ theory has fruitfully served this role for the long time since its…
We present a proposal for a versatile cold-atom-based quantum simulator of relativistic fermionic theories and topological insulators in arbitrary dimensions. The setup consists of a spin-independent optical lattice that traps a collection…
Modern applications require a robust and theoretically strong tool for the realistic modeling of electronic states in low dimensional nanostructures. The $k \cdot p$ theory has fruitfully served this role for the long time since its…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
We present TopoTB, a software package written in the Mathematica language, designed to compute electronic structures, topological properties, and phase diagrams based on tight-binding models. TopoTB is user-friendly, with an interactive…
An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…
The analysis of experimental results with Python often requires writing many code scripts which all need access to the same set of functions. In a common field of research, this set will be nearly the same for many users. The qspec Python…
The $\mathbf{k}\cdot\mathbf{p}$ method, combined with group theory, is an efficient approach to obtain the low energy effective Hamiltonians of crystalline materials. Although the Hamiltonian coefficients are written as matrix elements of…
With the advent of near-term quantum computers, the simulation of properties of solids using quantum algorithms becomes possible. By an adequate description of the system's Hamiltonian, variational methods enable to fetch the band structure…