相关论文: Optimally localized Wannier functions for quasi on…

A standard task in solid state physics and quantum chemistry is the computation of localized molecular orbitals known as Wannier functions. In this manuscript, we propose a new procedure for computing Wannier functions in one-dimensional…

In insulators, the method of Marzari and Vanderbilt [Phys. Rev. B {\bf 56}, 12847 (1997)] can be used to generate maximally localized Wannier functions whose centers are related to the electronic polarization. In the case of layered…

We review the formalisms of the self-consistent GW approximation to many-body perturbation theory and of the generation of optimally-localized Wannier functions from groups of energy bands. We show that the quasiparticle Bloch wave…

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…

We describe a method to calculate the electronic properties of an insulator under an applied electric field. It is based on the minimization of an electric enthalpy functional with respect to the orbitals, which behave as Wannier functions…

Maximally localized Wannier functions (MLWFs) are conventionally constructed by iteratively minimizing a spread functional over a high-dimensional gauge landscape. In this work, we present a non-variational constructive algorithm that…

Recent development on fractional Chern insulators and proximate phases call for a real space representation of isolated Chern bands. Here we propose a new method for a general construction of optimally localized Wannier functions from such…

We introduce a new type of Wannier functions (WFs) obtained by minimizing the conventional spread functional with a penalty term proportional to the variance of the spread distribution. This modified Wannierisation scheme is less prone to…

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…

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…

In a tight-binding lattice model with $n$ orbitals (single-particle states) per site, Wannier functions are $n$-component vector functions of position that fall off rapidly away from some location, and such that a set of them in some sense…

Wannier functions have widespread utility in condensed matter physics and beyond. Topological physics, on the other hand, has largely involved the related notion of compactly-supported Wannier-type functions, which arise naturally in flat…

Maximally localized Wannier functions are the key tool for a variety of physical applications of Bloch states. Here we develop a simple and exact procedure to construct maximally localized Wannier functions for one dimensional periodic…

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…

In this work, we investigate conditions which ensure the existence of an exponentially localized Wannier basis for a given periodic hamiltonian. We extend previous results in [Pan07] to include periodic zero flux magnetic fields which is…

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 provide a new variational definition for the spread of an orbital under periodic boundary conditions (PBCs) that is continuous with respect to the gauge, consistent in the thermodynamic limit, well-suited to diffuse orbitals, and…

Traditionally, the single-band approximation for interacting many-body systems is done with pre-determined single-particle Wannier functions, ignoring the dependence of the Wannier function on interaction. We show that the single-band…

Gapped periodic quantum systems exhibit an interesting Localization Dichotomy, which emerges when one looks at the localization of the optimally localized Wannier functions associated to the Bloch bands below the gap. As recently proved,…

Bands with non-trivial topological indices have a topological obstruction preventing them from being represented by exponentially localized Wannier states. Here, we propose a procedure to construct exponentially localized Wannier functions…