arXiv:2101.04135 · Physical review. B./Physical review. B
Towards a topological quantum chemistry description of correlated systems: The case of the Hubbard diamond chain
Mikel Iraola, Niclas Heinsdorf, Apoorv Tiwari, Dominik Leßnich, Thomas Mertz, Francesco Ferrari, Mark H. Fischer, Stephen M. Winter, Frank Pollmann, Titus Neupert, Roser Valentí, Maia G. Vergniory
The recently introduced topological quantum chemistry (TQC) framework has provided a description of universal topological properties of all possible band insulators in all space groups based on crystalline unitary symmetries and time reversal. While this formalism filled the gap between the mathematical classification and the practical diagnosis of topological materials, an obvious limitation is that it only applies to weakly interacting systems, which can be described within band theory. It is an open question to which extent this formalism can be generalized to correlated systems that can exhibit symmetry-protected topological phases which are not adiabatically connected to any band insulator. In this work, we address the many facets of this question by considering the specific example of an extended version of a Hubbard diamond chain. This model features a Mott insulator, a trivial insulating phase, and an obstructed atomic limit phase. Here we first discuss the nature of the Mott insulator and determine the phase diagram and topology of the interacting model with infinite density matrix renormalization group calculations, variational Monte Carlo simulations, and with many-body topological invariants. We then proceed by considering a generalization of the TQC formalism to Green's functions combined with the concept of a topological Hamiltonian to identify the topological nature of the phases. Here we use cluster perturbation theory to calculate the Green's functions. The results are benchmarked with the above-determined phase diagram, and we discuss the applicability and limitations of the approach and its possible extensions in the diagnosis of topological phases in materials, in contrast to the use of many-body topological invariants.
The recently introduced topological quantum chemistry (TQC) framework has provided a description of universal topological properties of all possible band insulators in all space groups based on crystalline unitary symmetries and time reversal. While this formalism filled the gap between the mathematical classification and the practical diagnosis of topological materials, an obvious limitation is that it only applies to weakly interacting systems, which can be described within band theory. It is an open question to which extent this formalism can be generalized to correlated systems that can exhibit symmetry-protected topological phases which are not adiabatically connected to any band insulator. In this work, we address the many facets of this question by considering the specific example of an extended version of a Hubbard diamond chain. This model features a Mott insulator, a trivial insulating phase, and an obstructed atomic limit phase. Here we first discuss the nature of the Mott insulator and determine the phase diagram and topology of the interacting model with infinite density matrix renormalization group calculations, variational Monte Carlo simulations, and with many-body topological invariants. We then proceed by considering a generalization of the TQC formalism to Green's functions combined with the concept of a topological Hamiltonian to identify the topological nature of the phases. Here we use cluster perturbation theory to calculate the Green's functions. The results are benchmarked with the above-determined phase diagram, and we discuss the applicability and limitations of the approach and its possible extensions in the diagnosis of topological phases in materials, in contrast to the use of many-body topological invariants.
Topological quantum chemistry (TQC) is a successful framework for identifying noninteracting topological materials, based on the symmetry analysis of the Bloch Hamiltonian and on reference states known as atomic limits. However, TQC grinds to a halt once interactions are included. Here, the authors put forward a framework analogous to TQC, but employing n-particle Green's function techniques to indicate topology in interacting systems. Fundamentally, they define a class of interacting reference states that generalize the notion of atomic limits, which they call Mott atomic limits. The reference states are symmetry protected topological states.
The one-body picture underlies our understanding of weakly interacting solids but breaks down in strongly correlated systems. We develop a general framework, based on the single-particle Green's function and the one-body reduced density matrix (1RDM), to characterize correlated electronic phases. Applying it to the Hubbard diamond chain, we combine density matrix renormalization group and cellular dynamical mean-field theory to construct symmetry-resolved effective orbitals and track their evolution across its Mott transitions, while the 1RDM purity provides a scalar indicator of the phase boundaries. These tools offer a general route to extend one-body concepts to correlated materials.
Understanding how topology survives in strongly correlated systems remains a central challenge, as most topological diagnostics rely on non-interacting band structures. Here we present a framework to characterize interacting topological phases within an effective single-particle description derived from the single-particle Green's function. Using the Su-Schrieffer-Heeger model with Hatsugai-Kohmoto interactions as an analytically tractable example, we construct the one-body reduced density matrix from the Green's function and use it to define an effective winding number together with quantum volume, a measurement of state geometry. These quantities allow us to distinguish three insulating phases including correlated Mott states directly from single-particle observables. Our results show that interacting topology can be interpreted in terms of the spectral weight distribution of single-particle excitations, providing an intuitive and computationally accessible route to diagnose topological phases in correlated systems. This approach is compatible with modern many-body simulation techniques and opens a pathway toward the identification of interacting topological materials.
The topological Anderson and Mott insulators are two phases that have so far been separately and widely explored beyond topological band insulators. Here we combine the two seemingly different topological phases into a system of spin-1/2 interacting fermionic atoms in a disordered optical lattice. We find that the topological Anderson and Mott insulators in the noninteracting and clean limits can be adiabatically connected without gap closing in the phase diagram of our model. Lying between the two phases, we uncover a disordered correlated topological insulator, which is induced from a trivial band insulator by the combination of disorder and interaction, as the generalization of topological Anderson insulators to the many-body interacting regime. The phase diagram is determined by computing various topological properties and confirmed by unsupervised and automated machine learning. We develop an approach to provide a unified and clear description of topological phase transitions driven by interaction and disorder. The topological phases can be detected from disorder-/interaction-induced edge excitations and charge pumping in optical lattices.
What theoretical approaches are appropriate for describing topological quantum matter? The answer depends on the type of topological phase we want to study, e.g., noninteracting or interacting, and on the type of information we are interested in, e.g., generic properties or system-specific properties that are relevant to a particular experiment or type of experiment. Noninteracting topological phases can be described within topological band theory using the basic tools of the band theory of solids. However, the complexity of the model, i.e., how much detail has to be included, depends on whether we are only interested in the topological properties of the system or, in addition, we need to consider certain non-topological features. For example, predicting whether or not a specific material is a topological insulator requires detailed knowledge of its band structure, which can be acquired using density functional theory (DFT) methods. Similar treatments may be required to account for certain experimental features involving both topological and nontopological contributions. On the other hand, to understand the classification of topological insulators, it is sufficient to consider “bare bone” effective models, such as continuum Dirac models or simple tight-binding models. Topologically, these descriptions with extremely different levels of complexity are equivalent whenever one can smoothly connect the corresponding Hamiltonians (up to the addition/subtraction of trivial bands) without closing the bulk gap. However, the effective models provide only a crude description of experimentally relevant properties such as energy gaps, band dispersion, and real space properties of boundary states. In some sense, the situation is analogous to the characterization of a given mathematical object within topology, which only deals with properties that are robust against deformations, and geometry, which accounts for properties described by distances, angles, and shapes.
We discuss the applicability of elementary band representations (EBRs) to diagnose spatial- and time-reversal-symmetry protected topological phases in interacting insulators in terms of their single-particle Green's functions. We do so by considering an auxiliary noninteracting system ${H}_{\text{T}}(\mathbf{k})=\ensuremath{-}{G}^{\ensuremath{-}1}(0,\mathbf{k})$, known as the topological Hamiltonian, whose bands can be labeled by EBRs. This labeling is robust if neither (i) the gap in the spectral function at zero frequency closes, (ii) the Green's function has a zero at zero frequency, or (iii) the Green's function breaks a protecting symmetry. We demonstrate the use of EBRs applied to the Green's function on the one-dimensional Su-Schrieffer-Heeger model with Hubbard interactions, which we solve by exact diagonalization for a finite number of unit cells. Finally, the use of EBRs for the Green's function to diagnose so-called symmetry-protected topological phases is discussed, but remains an open question.