Related papers: Variational formulation for Wannier functions with…
The spread of valence band Wannier functions in semiconductors and insulators is a characteristic property that gives a rough estimation of how insulating is the material. We elaborate that the gauge-invariant part of the spread can be…
We present a study of the construction and spatial properties of localized Wannier orbitals in large supercells of insulating solids using plane waves as the underlying basis. The Pipek-Mezey (PM) functional in combination with intrinsic…
Exponentially-localized Wannier functions are a basis of the Fermi projection of a Hamiltonian consisting of functions which decay exponentially fast in space. In two and three spatial dimensions, it is well understood for periodic…
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 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…
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…
The construction of exponentially localized Wannier functions for a set of bands requires a choice of Bloch-like functions that span the space of the bands in question, and are smooth and periodic functions of k in the entire Brillouin…
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 establish a first-principles theory of vacuum Wannier functions unifying tight-binding and nearly-free-electron descriptions across solid-vacuum interfaces. Analytic solutions for canonical Wannier functions in arbitrary dimension and…
We present an approach to parameterize DFT+$U$+$V$ from hybrid-functional calculations using Wannier-function projections. The method constructs a common localized Wannier basis for both semilocal DFT and hybrid-functional calculations,…
We present a first-principles scheme that allows the orbital magnetization of a magnetic crystal to be evaluated accurately and efficiently even in the presence of complex Fermi surfaces. Starting from an initial electronic-structure…
We consider a real periodic Schr\"odinger operator and a physically relevant family of $m \geq 1$ Bloch bands, separated by a gap from the rest of the spectrum, and we investigate the localization properties of the corresponding composite…
The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…
A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…
We present an efficient first-principles approach for calculating Fermi surface averages and spectral properties of solids, and use it to compute the low-field Hall coefficient of several cubic metals and the magnetic circular dichroism of…
A recently proposed ab initio Hartree-Fock approach aimed at directly obtaining the Wannier functions of a crystalline insulator is applied to polymers. The systems considered are the LiH chain and trans-polyacetylene. In addition to being…
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…
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 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…
Maximally localized Wannier functions use the gauge freedom of Bloch wavefunctions to define the optimally smooth subspace with matrix elements that depend smoothly on crystal momentum. The associated Wannier functions are real-space…