Related papers: Localised Wannier functions in metallic systems
We propose a numerical method using the discrete variable representation (DVR) for constructing real-valued Wannier functions localized in a unit cell for both symmetric and asymmetric periodic potentials. We apply these results to finding…
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 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…
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…
The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting electronic properties, the band gap problem is…
This paper demonstrates that complex PT-symmetric periodic potentials possess real band spectra. However, there are significant qualitative differences in the band structure for these potentials when compared with conventional real periodic…
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…
Construction of maximally localized Wannier functions (MLWFs) has been implemented within the linear combination of pseudo-atomic orbital (LCPAO) method. Detailed analysis using MLWFs is applied to three closely related materials, single…
We propose an improved scheme to construct many-body trial wave functions for fractional Chern insulators (FCI), using one-dimensional localized Wannier basis. The procedure borrows from the original scheme on a continuum cylinder, but is…
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…
An alternative to Density Functional Theory are wavefunction based electronic structure calculations for solids. In order to perform them the Exponential Wall (EW) problem has to be resolved. It is caused by an exponential increase of the…
In this article, a numerical analysis of the asymptotic behavior of the discrete energy associated to a dissipative coupled wave system is conducted. The numerical approximation of the system is constructed using the P1 finite element…
The fundamental building blocks in band theory are band representations (BRs): bands whose infinitely-numbered Wannier functions are generated (by action of a space group) from a finite number of symmetric Wannier functions centered on a…
We study the localization properties of the equal-time electron Green's function in a Chern insulator in an arbitrary dimension and with an arbitrary number of bands. We prove that the Green's function cannot decay super-exponentially if…
We study the approximate cloaking via transformation optics for electromagnetic waves in the time harmonic regime in which the cloaking device {\it only} consists of a layer constructed by the mapping technique. Due to the fact that…
The paper develops a new integral micromorphic elastic continuum model, which can describe dispersion properties of band-gap metamaterials, i.e., metamaterials that inhibit propagation of waves in a certain frequency range. The enrichment…
We prove a Wegner estimate for alloy type models merely assuming that the single site potential is lower bounded by a characteristic function of a thick set, that is a particular set of positive measure. The proof is based on two…
We present a general ab initio method based on Wannier functions using the covariant derivative for simulating the photocurrent in solids. The method is widely applicable to charge/spin DC and AC photocurrent at any perturbation levels in…
Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly…
We establish local energy decay for damped magnetic wave equations on stationary, asymptotically flat space-times subject to the geometric control condition. More specifically, we allow for the addition of time-independent magnetic and…