Related papers: Construction of Wannier Functions in Disordered Sy…
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…
We build symmetry adapted maximally localized Wannier states, and construct the low energy tight binding model for the four narrow bands of the twisted bilayer graphene. We do so when the twist angle is commensurate, near the `magic' value,…
We study the spatial structure of wave functions with exceptionally high local amplitudes in the Anderson model of localisation. By means of exact diagonalisations of finite systems, we obtain and analyse images of these wave functions: we…
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…
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 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…
Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this…
We consider a one-dimensional model of localization based on the Witten Hamiltonian of supersymmetric quantum mechanics. The low energy spectral properties are reviewed and compared with those of other models with off-diagonal disorder.…
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…
Systems built out of N-body interactions, beyond 2-body interactions, are formulated on the plane, and investigated classically and quantum mechanically (in phase space). Their Wigner Functions--the density matrices in phase-space…
Wavefunctions in chaotic and disordered quantum billiards are studied experimentally using thin microwave cavities. The chaotic wavefunctions display universal density distributions and density auto-correlations in agreement with…
We define Wannier functions for interacting systems, and show that the results on the localization of the Wannier functions for non-interacting systems carry over to the Wannier functions for interacting systems. In addition we demonstrate…
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…
A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions…
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…
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…
Generation of Wigner functions of Landau levels and determination of their symmetries and generic properties are achieved in the autonomous framework of deformation quantization. Transformation properties of diagonal Wigner functions under…
Both classical and quantum damped systems give rise to complex spectra and corresponding resonant states. We investigate how resonant states, which do not belong to the Hilbert space, fit the phase space formulation of quantum mechanics. It…
We present a perturbation analysis of the semiclassical Wigner equation which is based on the interplay between configuration and phase spaces via Wigner transform. We employ the so-called harmonic approximation of the Schrodinger…
In this paper an iterative minimization method is proposed to approximate the minimizer to the double-well energy functional arising in the phase-field theory. The method is based on a quadratic functional posed over a nonempty closed…