Related papers: Reduced Wannier representation for topological ban…
Maximally-localized Wannier functions are quantum wavefunctions resembling atomic orbitals that are used to describe electrons in condensed matter. Since their introduction in 1997, these functions have become ubiquitous in ab initio…
The problem of construction of the Wannier functions (WFs) in a restricted Hilbert space of eigenstates of the one-electron Hamiltonian $\hat{H}$ (forming the so-called low-energy part of the spectrum) can be formulated in several different…
Being Wannierizable is not the end of the story for topological insulators. We introduce a family of topological insulators that would be considered trivial in the paradigm set by the tenfold way, topological quantum chemistry, and the…
Let $L$ be a periodic self-adjoint linear elliptic operator in $\R^n$ with coefficients periodic with respect to a lattice $\G$, e.g. Schr\"{o}dinger operator $(i^{-1}\partial/\partial_x-A(x))^2+V(x)$ with periodic magnetic and electric…
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…
Boundary obstructed topological insulators are an unusual class of higher-order topological insulators with topological characteristics determined by the so-called Wannier bands. Boundary obstructed phases can harbor hinge/corner modes, but…
Typical Wannier-function downfolding starts with a mean-field or density functional set of bands to construct the Wannier functions. Here we carry out a controlled approach, using DMRG-computed natural orbital bands, to downfold the…
A powerful result of topological band theory is that nontrivial phases manifest obstructions to constructing localized Wannier functions. In Chern insulators, it is impossible to construct Wannier functions that respect translational…
Topologically protected waves in the linearly polarized Maxwell's equations with gyrotropic, magneto-optic media were studied a decade ago both computationally and experimentally. This paper develops a robust tight-binding model for this…
It is proved that for general, not necessarily periodic quasi one dimensional systems, the band position operator corresponding to an isolated part of the energy spectrum has discrete spectrum and its eigenfunctions have the same spatial…
Maximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials. Recently, robust and automated approaches to generate these…
A non-iterative method is presented to calculate the closest Wannier functions (CWFs) to a given set of localized guiding functions, such as atomic orbitals, hybrid atomic orbitals, and molecular orbitals, based on minimization of a…
A Chern band is characterized by a Wannier obstruction indicating the absence of a basis of complete, orthogonal, and exponentially-localized states. Here, we study the properties of real space bases of a Chern band obtained by relaxing…
We derive a minimal low-energy model for Bernal bilayer graphene and related rhombohedral graphene multilayers at low electronic densities by constructing Wannier orbitals defined in real-space supercells of the original primitive cell.…
We revisit the electronic structure and band topology of monolayer 1H-NbSe$_2$, which hosts both superconductivity and charge density wave, and its related compounds 1H-MoS$_2$, NbS$_2$, TaS$_2$, TaSe$_2$ and WS$_2$. We construct a 6-band,…
It has been well established that for symmetry protected topological systems, the non-trivial topology prevents a real space representation using exponentially localized Wannier wavefunctions (WFs) in all directions, unless the protecting…
We propose a numerical method using the discrete variable representation (DVR) for constructing real-valued Wannier functions localized in a unit cell for both symmetric and asymmetric periodic potentials. We apply these results to finding…
Maximally localized Wannier functions are localized orthogonal functions that can accurately represent given Bloch eigenstates of a periodic system at a low computational cost, thanks to the small size of each orbital. Tight-binding models…
We present a rapidly convergent scheme for computing globally optimal Wannier functions of isolated single bands for matrix models in two dimensions. The scheme proceeds first by constructing provably exponentially localized Wannier…
With its monoelemental composition, various crystalline forms and an inherently strong spin-orbit coupling, bismuth has been regarded as an ideal prototype material to expand our understanding of topological electronic structures. In…