Related papers: Optimally Localized Wannier Functions for 2D Chern…
For gapped periodic systems (insulators), it has been established that the insulator is topologically trivial (i.e., its Chern number is equal to $0$) if and only if its Fermi projector admits an orthogonal basis with finite second moment…
We report a theoretical scheme that enables the calculation of maximally localized Wannier functions in the formalism of projector-augmented-waves (PAW) which also includes the ultrasoft-pseudopotential (USPP) approach. We give a…
We show the existence of energies exhibiting dynamical delocalization in discrete 2D Chern insulators perturbed by a random potential in a general setting. Our proof exploits two main features of the model: jumps in the integer value of the…
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…
The Wannier localization problem in quantum physics is mathematically analogous to finding a localized representation of a subspace corresponding to a nonlinear eigenvalue problem. While Wannier localization is well understood for…
We present an automatized approach towards maximally localized Wannier functions (MLWFs) applicable to both occupied and unoccupied states. We overcome limitations of the standard optimized projection function (OPF) method and its…
In disordered two dimensional Chern insulators, a single bulk extended mode is predicted to exist per band, up to a critical disorder strength; all the other bulk modes are localized. This behavior contrasts strongly with topologically…
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…
We review the formalisms of the self-consistent GW approximation to many-body perturbation theory and of the generation of optimally-localized Wannier functions from groups of energy bands. We show that the quasiparticle Bloch wave…
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 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…
We have adapted the maximally-localized Wannier function approach of [I. Souza, N. Marzari and D. Vanderbilt, Phys. Rev. B 65, 035109 (2002)] to the density functional theory based Siesta method [J. M. Soler et al., J. Phys.: Cond. Mat. 14,…
We prove that all the criteria proposed in the literature to identify a Chern band hosting exact fractional Chern insulating ground states, in fact, describe an equivalence with a lowest Landau level defined in curved space under a…
We investigate the electronic structure of over-coordinated defects in amorphous silicon via density-functional total-energy calculations, with the aim of understanding the relationship between topological and electronic properties on a…
Molecular dipole moment in liquid water is an intriguing property, partly due to the fact that there is no unique way to partition the total electron density into individual molecular contributions. The prevailing method to circumvent this…
A powerful result of topological band theory is that nontrivial phases manifest obstructions to constructing localized Wannier functions. In Chern insulators, it is impossible to construct Wannier functions that respect translational…
Second-order topological insulators can be characterized by their bulk polarization, which is believed to be intrinsically connected to the center of the Wannier function. In this study, we demonstrate the existence of second-order…
Maximally-localized Wannier functions (MLWFs) are widely employed as an essential tool for calculating the physical properties of materials due to their localized nature and computational efficiency. Projectability-disentangled Wannier…
In 2D semiconductors and insulators, the Chern number of the valence band Bloch state is an important quantity that has been linked to various material properties, such as the topological order. We elaborate that the opacity of 2D materials…
Maximally localized Wannier functions (MLWFs) are conventionally constructed by iteratively minimizing a spread functional over a high-dimensional gauge landscape. In this work, we present a non-variational constructive algorithm that…