Related papers: Compactly-supported Wannier functions and algebrai…
Motivated by the analysis of gapped periodic quantum systems in presence of a uniform magnetic field in dimension $d \le 3$, we study the possibility to construct spanning sets of exponentially localized (generalized) Wannier functions for…
For a large class of physically relevant operators on a manifold with discrete group action, we prove general results on the (non-)existence of a basis of smooth well-localised Wannier functions for their spectral subspaces. This turns out…
We establish a first-principles theory of vacuum Wannier functions unifying tight-binding and nearly-free-electron descriptions across solid-vacuum interfaces. Analytic solutions for canonical Wannier functions in arbitrary dimension and…
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,…
In our previous articles "A local Paley-Wiener theorem for compact symmetric spaces", Adv. Math. 218 (2008), 202--215, and "Fourier series on compact symmetric spaces" (submitted) we studied Fourier series on a compact symmetric space…
We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal…
The concept of Wannier-Stark ladders, describing the equally spaced spectrum of a tightly-bound particle in a constant electric field, is generalized to account for arbitrary slowly-varying potentials. It is shown that an abrupt transition…
The nontrivial evolution of Wannier functions (WF) for the occupied bands is a good starting point to understand topological insulator. By modifying the definition of WFs from the eigenstates of the projected position operator to those of…
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…
The Fourier coefficients of a smooth $K$-invariant function on a compact symmetric space $M=U/K$ are given by integration of the function against the spherical functions. For functions with support in a neighborhood of the origin, we…
Accurate prediction of fundamental band gaps of crystalline solid state systems entirely within density functional theory is a long standing challenge. Here, we present a simple and inexpensive method that achieves this by means of…
Predicting the fate of an interacting system in the limit where the electronic bandwidth is quenched is often highly non-trivial. The complex interplay between interactions and quantum fluctuations driven by the band geometry can drive…
When using Wannier functions to study the electronic structure of multi-parameter Hamiltonians $H^{(\boldsymbol k,\bf \lambda)}$ carrying a dependence on crystal momentum $\boldsymbol k$ and an additional periodic parameter $\bf\lambda$,…
The paper presents the group theory of best localized and symmetry-adapted Wannier functions in a crystal of any given space group G or magnetic group M. Provided that the calculated band structure of the considered material is given and…
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…
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…
Motivated by the observation of topological states in AB-stacked MoTe$_2$/WSe$_2$, we construct the symmetry-adapted Wannier states and tight-binding model for the quantum spin Hall bands in this system. Our construction is based on the…
Since the seminal work of Marzari and Vanderbilt, maximally localized Wannier functions have become widely used as a real-space representation of the electronic structure of periodic materials. In this paper we introduce selectively…
The description of the Paley-Wiener space for compactly supported smooth functions $C^\infty_c(G)$ on a semi-simple Lie group $G$ involves certain intertwining conditions that are difficult to handle. In the present paper, we make them…
The fundamental building blocks in band theory are band representations (BRs): bands whose infinitely-numbered Wannier functions are generated (by action of a space group) from a finite number of symmetric Wannier functions centered on a…