Related papers: Selectively Localized Wannier Functions
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
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…
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 propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
In this work we investigate the Wigner localization of two interacting electrons at very low density in two and three dimensions using the exact diagonalization of the many-body Hamiltonian. We use our recently developed method based on…
We describe and implement a first-principles algorithm based on maximally-localized Wannier functions for calculating the shift-current response of piezoelectric crystals in the independent-particle approximation. The proposed algorithm…
We present a computational scheme to study spin excitations in magnetic materials from first principles. The central quantity is the transverse spin susceptibility, from which the complete excitation spectrum, including single-particle…
Motivated by the analysis of gapped periodic quantum systems in presence of a uniform magnetic field in dimension $d \le 3$, we study the possibility to construct spanning sets of exponentially localized (generalized) Wannier functions for…
We use maximally localized Wannier functions to construct tight-binding (TB) parameterizations for the e_g bands of LaMnO_3 based on first principles electronic structure calculations. We compare two different ways to represent the relevant…
To understand sparse systems we must account for both strong local atom bonds and weak nonlocal van der Waals forces between atoms separated by empty space. A fully nonlocal functional form [H. Rydberg, B.I. Lundqvist, D.C. Langreth, and M.…
In this paper we localize some of Watanabe's results on fractional Wiener functionals, and use them to give a precise estimate of the difference between two Donsker's delta functionals even with fractional differentiability. As an…
We report a $k$-point extension of the second-order co-iterative augmented Hessian (CIAH) algorithm, termed $k$-CIAH, for Pipek-Mezey (PM) localization of Wannier functions (WFs). By exploiting an efficient evaluation of the Hessian-vector…
Superoscillating functions, i.e., functions that locally oscillate at a rate faster than their highest Fourier component, are of interest for applications from fundamental physics to engineering. Here, we develop a new method which allows…
Let ${\mathcal X}$ be an RD-space, which means that ${\mathcal X}$ is a space of homogenous type in the sense of Coifman and Weiss with the additional property that a reverse doubling property holds in ${\mathcal X}$. In this paper, the…
In solving scientific, engineering or pure mathematical problems one is often faced with a need to approximate the function of a given class by the linear combination of a preferably small number of functions that are localised one way or…
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…
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 simple, robust and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on…
We propose a patchwise local Fourier extension method for approximating smooth functions on general two dimensional domains with curved boundaries. The domain is embedded into a Cartesian background grid and decomposed into rectangular…
A general analysis of undistorted propagation of localized wavepackets in photonic crystals based on a Wannier-function expansion technique is presented. Different kinds of propagating and stationary spatio-temporal localized waves are…