Related papers: Construction of Wannier Functions in Disordered Sy…
The construction of optimally localized Wannier functions (and Wannier functions in general) for a Chern insulator has been considered to be impossible owing to the fact that the second moment of such functions is generally infinite. In…
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…
We have developed a practical scheme to construct partly occupied, maximally localized Wannier functions (WFs) for a wide range of systems. We explain and demonstrate how the inclusion of selected unoccupied states in the definition of the…
Time-dependent Wannier functions were initially proposed as a means for calculating the polarization current in crystals driven by external fields. In this work, we present a simple gauge where Wannier states are defined based on the…
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…
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…
We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is constructed automatically from so-called local orbitals which…
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…
From the order-N electronic-structure formulation, a Hamiltonian is derived, of which lowest eigen state is the generalized or composite-band Wannier state. This Hamiltonian maps the locality of the Wannier state to that of a virtual…
Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished.…
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…
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…
We describe how to engineer wavefunction delocalization in disordered systems modelled by tight-binding Hamiltonians in d>1 dimensions. We show analytically that a simple product structure for the random onsite potential energies, together…
We present a self-consistent, real-space calculation of the Wannier functions of Si and GaAs within density functional theory. We minimize the total energy functional with respect to orbitals which behave as Wannier functions under crystal…
We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a…
Spectral function is a key tool for understanding the behavior of Bose-Einstein condensates of cold atoms in random potentials generated by a laser speckle. In this paper we introduce a new method for computing the spectral functions in…
As a function of the disorder strength in a mesoscopic system, the electron dynamics crosses over from the ballistic through the diffusive towards the localized regime. The ballistic and the localized situation correspond to integrable or…
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…
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…
We present a semi-automated method for obtaining an initial estimate of Wannier functions, designed to facilitate the construction of Wannier functions for describing low-energy effective models of solids, particularly those relevant to…