Related papers: Approximating Maximally Localized Wannier Function…
To obtain a local description from highly accurate density functional theory codes that are based on modified plane wave bases, a transformation to a local orthonormal Wannier function basis is required. In order to do so while enforcing…
Exactly solvable models of planar polygons, weighted by perimeter and area, have deepened our understanding of the critical behaviour of polygon models in recent years. Based on these results, we derive a conjecture for the exact form of…
We have calculated the maximally-localized Wannier functions of MnO in its antiferromagnetic (AFM) rhombohedral unit cell, which contains two formula units. Electron Bloch functions are obtained with the linearized augmented plane-wave…
This paper concerns the numerical approximation of low-energy eigenstates of the linear random Schr\"odinger operator. Under oscillatory high-amplitude potentials with a sufficient degree of disorder it is known that these eigenstates…
When the first four spectral moments are considered, spectral features missing in standard Kohn-Sham (KS) density-functional theory (DFT), such as upper and lower Hubbard bands, as well as spectral satellite peaks, can be described, and the…
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…
The construction of Wannier functions from Bloch orbitals offers a unitary freedom that can be exploited to yield Wannier functions with advantageous properties. Minimizing the spatial variance is a well-known choice; another, previously…
Wannier function expansions are well suited for the description of photonic- crystal-based defect structures, but constructing maximally localized Wannier functions by optimizing the phase degree of freedom of the Bloch modes is crucial for…
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 treat the eigenvalue problem posed by self-similar potentials, i.e. homogeneous functions under a particular affine transformation, by means of symmetry techniques. We find that the eigenfunctions of such problems are localized, even…
The Hartree-Fock equations are modified to directly yield Wannier functions following a proposal of Shukla et al. [Chem. Phys. Lett. 262, 213-218 (1996)]. This approach circumvents the a posteriori application of the Wannier transformation…
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…
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…
We present a general method of constructing maximally localized Wannier functions. It consists of three steps: (1) picking a localized trial wave function, (2) performing a full band projection, and (3) orthonormalizing with the Lowdin…
In the presence of a confining potential $V$, the eigenfunctions of a continuous Schr\"odinger operator $-\Delta +V$ decay exponentially with the rate governed by the part of $V$ which is above the corresponding eigenvalue; this can be…
We present two new classes of orthogonal functions, log orthogonal functions (LOFs) and generalized log orthogonal functions (GLOFs), which are constructed by applying a $\log$ mapping to Laguerre polynomials. We develop basic approximation…
The perimeter and area generating functions of exactly solvable polygon models satisfy q-functional equations, where q is the area variable. The behaviour in the vicinity of the point where the perimeter generating function diverges can…
In discrete convex analysis, the scaling and proximity properties for the class of L$^\natural$-convex functions were established more than a decade ago and have been used to design efficient minimization algorithms. For the larger class of…
This paper addresses a multi-scale finite element method for second order linear elliptic equations with arbitrarily rough coefficient. We propose a local oversampling method to construct basis functions that have optimal local…
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…