Related papers: Optimally localized Wannier functions for quasi on…
We define a Wigner distribution function for a one-dimensional finite quantum system, in which the position and momentum operators have a finite (multiplicity-free) spectrum. The distribution function is thus defined on discrete…
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…
We show that the tails of the asymptotic density distribution of a quantum wave packet that localizes in the the presence of random or quasiperiodic disorder can be described by the diagonal term of the projection over the eingenstates of…
We analyze the Wannier-Stark spectrum of a quantum particle in tilted two-dimensional lattices with the Bloch spectrum consisting of two subbands, which could be either separated by a finite gap or connected at the Dirac points. For…
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…
Let $U$ be a unitary operator defined on some infinite-dimensional complex Hilbert space ${\cal H}$. Under some suitable regularity assumptions, it is known that a local positive commutation relation between $U$ and an auxiliary…
We study effects of charge self-consistency within the combination of density functional theory (DFT; Wien2k) with dynamical mean field theory (DMFT; w2dynamics) in a basis of maximally localized Wannier orbitals. Using the example of two…
Predicting the fate of an interacting system in the limit where the electronic bandwidth is quenched is often highly non-trivial. The complex interplay between interactions and quantum fluctuations driven by the band geometry can drive…
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 propose a method for calculating Wannier functions of periodic solids directly from a modified variational principle for the energy, subject to the requirement that the Wannier functions are orthogonal to all their translations…
In this note we demonstrate that locally optimal functional quantizers for probability distributions on a Banach space lying in the support of $P$ behave exactly like globally optimal functional quantizers in terms of…
Working in the Wannier representation, we derive an expression for the orbital magnetization of a periodic insulator. The magnetization is shown to be comprised of two contributions, an obvious one associated with the internal circulation…
We consider a general class of $n\times n$ random band matrices with bandwidth $W$. When $W^2\ll n$, we prove that with high probability the eigenvectors of such matrices are localized and decay exponentially at the sharp scale $W^2$.…
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…
We exhibit d-dimensional limit-periodic Schrodinger operators that are uniformly localized in the strongest sense possible. That is, for each of these operators, there is a uniform exponential decay rate such that every element of the hull…
We propose a phase-space representation concept in terms of the Wigner function for a quantum harmonic oscillator model that exhibits the semiconfinement effect through its mass varying with the position. The new method is used to compute…
We consider the Anderson model with Bernoulli potential on the 3D lattice, and prove localization of eigenfunctions corresponding to eigenvalues near zero, the lower boundary of the spectrum. We follow the framework by Bourgain-Kenig and…
In exactly solvable quantum-mechanical systems, ladder and intertwining operators play a central role because, if they are found, the energy spectra can be obtained algebraically. In this paper, we propose the spectral intertwining relation…
The ionization potential of molecular chains is well-known to be a tunable nano-scale property that exhibits clear quantum confinement effects. State-of-the-art methods can accurately predict the ionization potential in the small molecule…
Following a number of recent studies of resolvent and spectral convergence of non-uniformly elliptic families of differential operators describing the behaviour of periodic composite media with high contrast, we study the corresponding…