Related papers: An unambiguous and robust formulation for Wannier …
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…
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…
It is proved that for general, not necessarily periodic quasi one dimensional systems, the band position operator corresponding to an isolated part of the energy spectrum has discrete spectrum and its eigenfunctions have the same spatial…
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…
Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…
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 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…
We formulate Wannier orbital overlap population and Wannier orbital Hamilton population to describe the contribution of different orbitals to electron distribution and their interactions. These methods, which are analogous to the well known…
The localization spread gives a criterion to decide between metallic versus insulating behaviour of a material. It is defined as the second moment cumulant of the many-body position operator, divided by the number of electrons. Different…
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…
It is very common with molecular dynamics and other simulation techniques to apply Lees-Edwards periodic boundary conditions (PBCs) for the simulation of shear flow. However the behavior of a complex liquid can be quite different under…
Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…
We present a position operator that is compatible with periodic boundary conditions (PBC). It is a one-body operator that can be applied in calculations of correlated materials by simply replacing the traditional position vector by the new…
Wannier functions have become a powerful tool in the electronic structure calculations of extended systems. The generalized Pipek-Mezey Wannier functions exhibit appealing characteristics (e.g., reaching an optimal localization and the…
In insulators, the method of Marzari and Vanderbilt [Phys. Rev. B {\bf 56}, 12847 (1997)] can be used to generate maximally localized Wannier functions whose centers are related to the electronic polarization. In the case of layered…
A standard task in solid state physics and quantum chemistry is the computation of localized molecular orbitals known as Wannier functions. In this manuscript, we propose a new procedure for computing Wannier functions in one-dimensional…
The electronic ground state of a periodic crystalline solid is usually described in terms of extended Bloch orbitals; localized Wannier functions can alternatively be used. These two representations are connected by families of unitary…
We present a technique for partitioning the total energy from a semi-local density functional theory calculation into contributions from individual electronic states in a localized Wannier basis. We use our technique to reveal the key role…
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 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…