Related papers: Compactly Supported Wannier Functions and Strictly…
Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization.…
We introduce a scheme for constructing partly occupied, maximally localized Wannier functions (WFs) for both molecular and periodic systems. Compared to the traditional occupied WFs the partly occupied WFs posses improved symmetry and…
Topological phases, such as Chern insulators, are defined in terms of additive indices that are stable against the addition of trivial degrees of freedom. Such topology presents an obstruction to any Wannier representation, namely, the…
We prove a Wegner estimate for alloy type models merely assuming that the single site potential is lower bounded by a characteristic function of a thick set, that is a particular set of positive measure. The proof is based on two…
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.…
We use the maximally-localized Wannier function method to study bonding properties in amorphous silicon. This study represents, to our knowledge, the first application of the Wannier-function analysis to a disordered system. Our results…
We present an alternative formalism for calculating the maximally localized Wannier functions in crystalline solids, obtaining an expression which is extremely simple and general. In particular, our scheme is exactly invariant under…
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…
We consider a global, nonlinear version of the Whitney extension problem for manifold-valued smooth functions on closed domains $C$, with non-smooth boundary, in possibly non-compact manifolds. Assuming $C$ is a submanifold with corners, or…
A new method for the localization of crystalline orbitals for entangled energy bands is proposed. It is an extension of the Wannier-Boys algorithm [C. M. Zicovich-Wilson, R. Dovesi, and V. R. Saunders, J. Chem. Phys. 115, 9708 (2001)] which…
We report on the implementation of the Wannier Functions (WFs) formalism within the full-potential linearized augmented plane wave method (FLAPW), suitable for bulk, film and one-dimensional geometries. The details of the implementation, as…
Positive definite functions of compact support are widely used for radial basis function approximation as well as for estimation of spatial processes in geostatistics. Several constructions of such functions for ${\mathbb R}^d$ are based…
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…
Functionals that strive to correct for such self-interaction errors, such as those obtained by imposing the Perdew-Zunger self-interaction correction or the generalized Koopmans' condition, become orbital dependent or orbital-density…
A systematic method is presented for constructing effective Hamiltonians for general phonon-related structural transitions. The key feature is the application of group theoretical methods to identify the subspace in which the effective…
We revisit the feasibility approach to the construction of compactly supported smooth orthogonal wavelets on the line. We highlight its flexibility and illustrate how symmetry and cardinality properties are easily embedded in the design…
Recently, M. Ludewig and G. C. Thiang introduced a notion of a uniformly localized Wannier basis with localization centers in an arbitrary uniformly discrete subset $D$ in a complete Riemannian manifold $X$. They show that, under certain…
We consider Gabor frames $\{e^{2\pi i bm \cdot} g(\cdot-ak)\}_{m,k \in \mathbb{Z}}$ with translation parameter $a=L/2$, modulation parameter $b \in (0,2/L)$ and a window function $g \in C^n(\mathbb{R})$ supported on $[x_0,x_0+L]$ and…
We consider the problem of recovering a compactly-supported function from a finite collection of pointwise samples of its Fourier transform taking nonuniformly. First, we show that under suitable conditions on the sampling frequencies -…
We present a method for obtaining well-localized Wannier-like functions (WFs) for energy bands that are attached to or mixed with other bands. The present scheme removes the limitation of the usual maximally-localized WFs method (N. Marzari…