Abstract Wannier functions that are maximally localized help in understanding many properties of crystalline materials. In the absence of topological obstructions, they are at least exponentially localized. In some cases such as flat-band Hamiltonians, it is possible to construct Wannier functions that are even more localized, so that they are compactly supported thus having zero support outside their corresponding locations. Under what general conditions is it possible to construct compactly supported Wannier functions? We answer this question in this paper. Specifically, we show that in 1 d non-interacting tight-binding models, strict locality of the projection operator is a necessary and sufficient condition for a subspace to be spanned by a compactly supported orthogonal basis, independent of lattice translation symmetry. For any strictly local projector, we provide a procedure for obtaining such a basis. For higher dimensional systems, we discuss some additional conditions under which an occupied subspace is spanned by a compactly supported orthogonal basis, and show that the corresponding projectors are topologically trivial in many cases. We also show that a projector in arbitrary dimensions is strictly local if and only if for any chosen axis, its image is spanned by hybrid Wannier functions that are compactly supported along that axis.
In a tight-binding lattice model with
n orbitals (single-particle states) per site, Wannier functions are
n-component vector functions of position that fall off rapidly away from some location, and such that a set of them in some sense span all states in a given energy band or set of bands; compactly supported Wannier functions are such functions that vanish outside a bounded region. They arise not only in band theory, but also in connection with tensor-network states for noninteracting fermion systems, and for flat-band Hamiltonians with strictly short-range hopping matrix elements. In earlier work, it was proved that for general complex band structures (vector bundles) or general complex Hamiltonians---that is, class A in the tenfold classification of Hamiltonians and band structures---a set of compactly supported Wannier functions can span the vector bundle only if the bundle is topologically trivial, in any dimension
d of space, even when use of an overcomplete set of such functions is permitted. This implied that, for a free-fermion tensor network state with a nontrivial bundle in class A, any strictly short-range parent Hamiltonian must be gapless. Here, this result is extended to all ten symmetry classes of band structures without additional crystallographic symmetries, with the result that in general the nontrivial bundles that can arise from compactly supported Wannier-type functions are those that may possess, in each of
d directions, the nontrivial winding that can occur in the same symmetry class in one dimension, but nothing else. The results are obtained from a very natural usage of algebraic
K-theory, based on a ring of polynomials in ${e}^{\ifmmode\pm\else\textpm\fi{}i{k}_{x}},\phantom{\rule{0.16em}{0ex}}{e}^{\ifmmode\pm\else\textpm\fi{}i{k}_{y}},...,$ which occur as entries in the Fourier-transformed Wannier functions.
We investigate the localization properties of gapped periodic quantum systems, modeled by a periodic or covariant family of projectors, as e.g. the orthogonal projectors on the occupied orbitals at fixed crystal momentum for a gas of non-interacting electrons. We prove a general localization dichotomy for dimension
d≤3: either the system is topologically trivial i.e. all the Chern numbers vanish, or any arbitrary choice of composite Wannier functions yields an infinite expectation value for the squared position operator. Equivalently, in the topologically non-trivial phase, the localization functional introduced by Marzari and Vanderbilt diverges, as already noticed in the case of the Haldane model. Our result is formulated by using only the relevant symmetries of the system, and it is thus largely model-independent. Possible applications include both tight-binding and continuous models of crystalline solids, cold gases in optical lattices as well as flat band superconductivity.
We investigate the interplay of band structure topology and localization properties of Wannier functions. To this end, we extend a recently proposed compressed sensing based paradigm for the search for maximally localized Wannier functions [Ozolins et al., Proc. Natl. Acad. Sci. USA 110, 18368 (2013)]. We develop a practical toolbox that enables the search for maximally localized Wannier functions which exactly obey the underlying physical symmetries of a translationally invariant quantum lattice system under investigation. Most saliently, this allows us to systematically identify the most localized representative of a topological equivalence class of band structures, i.e., the most localized set of Wannier functions that is adiabatically connected to a generic initial representative. We also elaborate on the compressed sensing scheme and find a particularly simple and efficient implementation in which each step of the iteration is an
O(NlogN) algorithm in the number of lattice sites
N. We present benchmark results on one-dimensional topological superconductors demonstrating the power of these tools. Furthermore, we employ our method to address the open question of whether compact Wannier functions can exist for symmetry-protected topological states such as topological insulators in two dimensions. The existence of such functions would imply exact flat-band models with finite range hopping. Here, we find numerical evidence for the absence of such functions. We briefly discuss applications in dissipative-state preparation and in devising variational sets of states for tensor network methods.
We study the conditions for Bloch bands to be spanned by symmetric and strictly compact Wannier states that have zero overlap with all lattice sites beyond a certain range. Similar to the characterization of topological insulators in terms of an algebraic (rather than exponential) localization of Wannier states, we find that there may be impediments to the compact localization even of topologically ``trivial'' obstructed atomic insulators. These insulators admit exponentially localized Wannier states centered at unoccupied orbitals of the crystalline lattice. First, we establish a sufficient condition for an insulator to have a compact representative. Second, for
C2 rotational symmetry, we prove that the complement of fragile topological bands cannot be compact, even if it is an atomic insulator. Third, for
C4 symmetry, our findings imply that there exist fragile bands with zero correlation length. Fourth, for a
C3-symmetric atomic insulator, we explicitly derive that there are no compact Wannier states overlapping with less than 18 lattice sites. We conjecture that this obstruction generalizes to all finite Wannier sizes. Our results can be regarded as the stepping stone to a generalized theory of Wannier states beyond dipole or quadrupole polarization.
We discuss a method for constructing generalized Wannier functions that are maximally localized at the minima of a one-dimensional periodic potential with a double well per unit cell. By following the approach of Marzari and Vanderbilt (1997 Phys. Rev. B 56 12847), we consider a set of band-mixing Wannier functions with minimal spread and design a specific two-step gauge transformation of the Bloch functions for a composite two-band system. This method is suited for efficiently computing the tight-binding coefficients needed for mapping the continuous system to a discrete lattice model. The behaviour of the tight-binding coefficients is analyzed here as a function of the symmetry properties of the double well (including the possibility of parity-breaking), in a range of feasible experimental parameters.
Flatbands (FB) with compact localized eigenstates (CLS) fall into three main categories, controlled by the algebraic properties of the CLS set: orthogonal, linearly independent, linearly dependent (singular). A CLS parametrization allows us to continuously tune a linearly independent FB into a limiting orthogonal or a linearly dependent (singular) one. We derive the asymptotic real space decay of the flat band projectors for each category. The linearly independent FB is characterized by an exponentially decaying projector and a corresponding localization length
ξ, all dressed by an algebraic prefactor. In the orthogonal limit, the localization length is
ξ=0, and the projector is compact. The singular FB limit corresponds to
ξ→∞ with an emerging power law decay of the projector. We obtain analytical estimates for the localization length and the algebraic power law exponents depending on the dimension of the lattice and the number of bands involved. Numerical results are in excellent agreement with the analytics. Our results are of relevance for the understanding of the details of the FB quantum metric discussed in the context of FB superconductivity, the impact of disorder, and the response to local driving.