Related papers: Proof that the maximally localized Wannier functio…
We consider the applicability of phase space Wannier functions" to electronic structure calculations. These generalized Wannier functions are analogous to localized plane waves and constitute a complete, orthonormal set which is…
In the recent paper [J. Funct. Anal. {\bf 259} (2010)], Naor and Tao introduce a new class of measures with a so-called micro-doubling property and present, via martingale theory and probability methods, a localization theorem for the…
A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which…
Eigenfunctions of 1d disordered Hamiltonian with constant imaginary vector potential are investigated. Even within the domain of complex eigenvalues the wave functions are shown to be strongly localized. However, this localization is of a…
We review several results related to the problem of a quantum particle in a random environment. In an introductory part, we recall how several functionals of the Brownian motion arise in the study of electronic transport in weakly…
We describe a robust method for determining Pipek-Mezey (PM) Wannier functions (WF), recently introduced by J\'onsson et al. (J. Chem. Theor. Chem. 2017, 13, 460), which provide some formal advantages over the more common Boys (also known…
We present an ab initio inelastic quantum transport approach based on maximally localized Wannier functions. Electronic-structure properties are calculated with density-functional theory in a planewave basis, and electron-vibration coupling…
We extend the Intrinsic Atomic Orbital (IAO) method for localisation of molecular orbitals to calculate well-localised generalised Wannier functions in crystals using the Pipek--Mezey locality metric. We furthermore present a one-shot…
Localized Wannier functions provide an efficient and intuitive framework to compute electric polarization from first-principles. They can also be used to represent the electronic systems at fixed electric field and to determine dielectric…
We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham…
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…
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 prove that constant functions are the unique real-valued maximizers for all $L^2-L^{2n}$ adjoint Fourier restriction inequalities on the unit sphere $\mathbb{S}^{d-1}\subset\mathbb{R}^d$, $d\in\{3,4,5,6,7\}$, where $n\geq 3$ is an…
Non-trivial Chern classes pose an obstruction to the existence of exponentially decaying Wannier functions which provide natural bases for spectral subspaces. For non-trivial Bloch bundles, we obtain decay rates of Wannier functions in…
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 $\bf\lambda$,…
We present an implementaion of interface between the full-potential linearized augmented plane wave package Wien2k and the wannier90 code for the construction of maximally localized Wannier functions. The FORTRAN code and a documentation is…
We propose a method for calculating Wannier functions of periodic solids directly from a modified variational principle for the energy, subject to the requirement that the Wannier functions are orthogonal to all their translations…
We present a new scheme for the construction of highly localized lattice Wannier functions. The approach is based on a heuristic criterion for localization and takes the symmetry constraints into account from the start. We compare the local…
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 propose a general method of constructing Wannier functions in disordered systems directly out of energy eigenstates. This method consists of two successive operations: (i) a phase transformation setting the proper localization center;…