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Real-space approach for the Euler class and fragile topology in quasicrystals and amorphous lattices

by Dexin Li, Citian Wang, Huaqing Huang

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Submission summary

Authors (as registered SciPost users): Huaqing Huang
Submission information
Preprint Link: scipost_202405_00006v2  (pdf)
Date submitted: 2024-07-22 20:05
Submitted by: Huang, Huaqing
Submitted to: SciPost Physics
Ontological classification
Academic field: Physics
Specialties:
  • Condensed Matter Physics - Theory
  • Condensed Matter Physics - Computational
Approaches: Theoretical, Computational

Abstract

We propose a real-space formalism of the topological Euler class, which characterizes the fragile topology of two-dimensional systems with real wave functions. This real-space description is characterized by local Euler markers whose macroscopic average coincides with the Euler number, and it applies equally well to periodic and open boundary conditions for both crystals and noncrystalline systems. We validate this by diagnosing topological phase transitions in clean and disordered crystalline systems with the reality endowed by the space-time inversion symmetry $\mathcal{I}_{ST}$. Furthermore, we demonstrated the topological Euler phases in quasicrystals and even in amorphous lattices lacking any spatial symmetries. Our work not only provides a local characterization of the fragile topology but also significantly extends its territory beyond $\mathcal{I}_{ST}$-symmetric crystalline materials.

Author indications on fulfilling journal expectations

  • Provide a novel and synergetic link between different research areas.
  • Open a new pathway in an existing or a new research direction, with clear potential for multi-pronged follow-up work
  • Detail a groundbreaking theoretical/experimental/computational discovery
  • Present a breakthrough on a previously-identified and long-standing research stumbling block

Author comments upon resubmission

Dear Editor,

Thank you for handling our manuscript, and we thank the referees for their helpful comments, which we found useful and constructive, and have helped us to further clarify several technical points in the paper. We have responded to all the comments and suggestions by the referees, and accordingly revised the manuscript. Attached below please find our revised manuscript, responses to all comments and suggestions by the referee, and a summary of the changes made. We trust that the revised manuscript can now be accepted for publication in SciPost Physics.

Sincerely,

Huaqing Huang

/On behalf of all Authors/

List of changes

According to the referees’ suggestions, we have made the following revisions (Note: all the line numbers mentioned in the following revision list are given according to the revised manuscript):

1. Added a citation in line 60.
2. Added the following paragraph “To generalize a formula ... in appendix C” in line 96.
3. Added the following sentence “Formally, Eq. (6) share a similar expression to the real-space Chern number except for the substituting from Tr to Pfocc.” in line 110.
4. Added the following sentence “where |r> denotes the basis to construct the external space indexed by the Wannier cell r.” in line 114.
5. Added the following sentence “(See details in appendix H.1)” in line 152.
6. Revised the following sentence “but this difference can be diminished ...(see appendix ??)” to “but this difference can be diminished by increasing lattice size (see appendix I.4)” in line 194.
7. Added the following sentence “Each atom is assigned with a random displacement following the Gaussian distribution with standard deviation σ = 0.2.” in the caption of Fig. 3.
8. We used another distinct fraktur font “r” to denote all the Wannier cell of the specific basis |r>.
9. Added the following paragraph “To be more specific, the explicit expression of Slater-Koster ... is the unit direction vector.” in line 519.
10. Added the following sentence “The amplitude d of atomic displacements are determined by Gaussian distributions with standard deviation σ = 0.2.” in line 549.
11. Added the following paragraphs “Since the real-space Euler number ... functional optimization method. ” in line 571.
12. Added the following paragraphs “In such functional optimization process ... without the initialization requirement.” in line 584.
13. Added the following paragraph “Another issue to be clarified... the continuity of these markers.” in line 596.
14. Added the following sentences “q-|e| with ... in this case” in the caption of Fig S2.
15. Added the figure S5 and the section I.4 in line 661.
16. Added the figure S8 and the section I.7 in line 717.
17. Revised Figure 1 and Figure S3.

Current status:
Has been resubmitted

Reports on this Submission

Report #3 by Anonymous (Referee 3) on 2024-8-6 (Invited Report)

Report

I thank the authors for addressing my points. I have also read carefully the correspondence with Referee 2 who raises very valid points and has gone deeply into details and has valid points.

I am comfortable with recommending publication at this stage. The authors have proposed and motivated a topological marker and demonstrated its utility in a number of contexts. Future work may put the marker on a firmer theoretical foundation.

Recommendation

Publish (easily meets expectations and criteria for this Journal; among top 50%)

  • validity: -
  • significance: -
  • originality: -
  • clarity: -
  • formatting: -
  • grammar: -

Author:  Huaqing Huang  on 2024-08-19  [id 4702]

(in reply to Report 3 on 2024-08-06)

We sincerely appreciate the referee for his/her thoughtful review and positive recommendation for our manuscript. We are pleased that you find our work suitable for publication and we agree that future research will be important for further strengthening the theoretical foundation of the proposed topological marker.

Report #2 by Anonymous (Referee 1) on 2024-8-5 (Invited Report)

  • Cite as: Anonymous, Report on arXiv:scipost_202405_00006v2, delivered 2024-08-05, doi: 10.21468/SciPost.Report.9534

Strengths

- Interesting topic
- Interesting and timely question

Weaknesses

- No proof of actual method, rather vague references to fundamental instead
- Response to fundamental questions at the heart of the method
- No actual computational code [incomplete and empty, missing main part] or description of most computationally demanding details

Report

I thank the authors for their answers. Regrettably, I still cannot recommend the acceptance of this method as a valid general real-space approach to Euler topology, on which I further elaborate below. As I am very well informed in this subject, I am a bit disappointed by some of the answers and especially the fact that some of my insights were twisted.

A case in point is the *whole* construction, i.e. the core of the paper (even at the analytical level), and a relation to the Pfaffian invariant. As I pointed out repeatedly, while the question is interesting, the question is hard in the sense that the Euler invariant is a multi-gap invariant, as originally defined in the momentum space formalism. There, on taking a patch $\mathcal{D}$ in the BZ the invariant reads $\chi = \frac{1}{2\pi} \int_{\mathcal{D} \in \text{BZ}} d ^{2} \textbf{k}~\text{Eu} - \frac{1}{2\pi} \oint_{\partial\mathcal{D}} d \textbf{k} \cdot \vec{a}$, where $\vec{a}$ is the Euler connection defined in terms of the Pfaffian of the non-Abelian Berry connection $\vec{A}_{n,n+1}(\mathbf{k}) = \langle u_n|\nabla_{\mathbf{k}} u_{n+1}\rangle $ and $\text{Eu} = \nabla_{\textbf{k}} \times \vec{a}$ is the Euler curvature [Nature Physics vol. 17, p. 1239–1246 (2021)]. So crucially the Euler form takes/combines/compares *different* states, by taking an inner product between two band states that form the two-band subspace. Now the crucial question is how is this multi-band/multi-state form defined in real space WITHOUT translational symmetry. Only when connecting to that limit the discussion makes sense, but this is not truly a marker as in the Chern case [\textit{Note that here this problem does not arise the same way. For the Chern invariant, one considers the projector-reformulated curvature for individual states on comparing with themselves (hence arises the trace structure), i.e the diagonal components of position/derivative operators between the same states with the same band indices are considered, as the Chern invariant involves projectors onto single/individual bands, unlike the multi-band Euler invariant}]. Indeed if one does not know the bands [requiring translational symmetry] how does one disentangle the state states in the real-space Pfaffian? For a true (general/universal) marker one is given the disordered system and should evaluate THIS system to see non-trivially, as is done for the Chern marker without the knowledge of the states in translationally invariant case.

It was precisely in view of the above point that I checked how this is done in the code. I am surprised that the authors asserted that I did not check whether "pf" is a "standard Python module" or not, before providing my criticism. The list of "standard Python modules" is available here: https://docs.python.org/3/py-modindex.html. Alas, the imported "pf" is not listed amongst the index of "standard Python modules", which makes the method questionable to me, to say the least. Then one notices that apart from a simple commutator the code calls a function "pf" that is not defined, one could try to "pip install pf", in case it was not a standard module, as the authors claimed. The installed module (https://pypi.org/project/pf/) turns out to be the "Project Files templating engine"... Now, "pf" can be called indeed. However, with the importation implemented by the authors, it calls not for a Pfaffian, but for the "project file" (standing for "pf") management.

Apart from the ironic fact that there seems to be no standard "pf" function in Python, my question revolved around how one defines the Euler invariant [separating the states if there is no translational symmetry]. While anyone can take a Pfaffian of an antisymmetric matrix (especially in momentum-space Bloch state basis, with ``$N_{occ} = 2$", as the authors mention), the whole point is that the authors claim they can compute a marker in absence of well-defined momentum states (I am not even convinced if in a real-space basis, the operator on which the Pfaffian is supposed to operate is generally antisymmetric in the real-space basis within the proposed approach), which is needed to compute the invariant in a concise manner, refering only to the real-space eigenstates. This is completely missing as a whole in the code, which apart from simple computing a (standard) commutator (as for the Chern markers...) gives no insights.

Moreover, it should be stressed that the computation of Pfaffians in and extended, such as real-space, basis (for a real-space Euler invariant, rather than the marker) is numerically a *very* costly task [ACM Trans. Math. Software 38, 30 (2012)]. Namely, rather than computing a "square root of a determinant" for a $2 \times 2$ matrix (in momentum-space); here, one needs to compute a "square root of a determinant" for, say, a $2000 \times 2000$ matrix, to get the Pfaffian. I am not quite sure how the unspecified "standard Python module" can handle that serious task.

Similar issues arise with their answer referring to the work of Bellissard. Again, I am familiar with this high end work, as well as the work of Connes. The point is that using the notions of non-commutative Brillouin zones generalizations of Chern numbers [again single bands] are introduced. It is proven that they are invariants that doesn't mean that without any further insight one can repeat this for the multi-gap Euler case. The whole point is that this has to be shown to be an adequate setup and producing a marker as claimed.

Also in view of the reference to the work of Bianco and Rsta I must note an important difference. First as there they consider the single Chern band case one can effectively compute the commutator and show these sum (with a trace, rather than a Pfaffian) to the Chern number. It is furthermore also well established in the context of Thouless pumping and the modern theory of polarization how these concepts hang together (based on the trace structure). Again the multi-gap nature in which one has a trace over a Pfaffian over two states, which involves mathematical operations that do not commute, unlike a combination of two traces, makes it even more complicated. The question of how to define this in absence of well defined bands as function of momentum is an aspect that is the core of the problem and not answered at all by the authors. They just claim this can be done, although not clear how, other than referring to very general statements like the ones above, incl. the use of "standard Python modules" to compute the troublesome Pfaffian.

Finally, I stress that the authors should note the role of multi-gap topology. Fragile topology means invariants beyond K-theory that can be trivialized by adding trivial bands, contrary to stable invariants such as Chern numbers or $Z_2$ QSHE invariants that need a gap closing with bands having opposite invariants. However fragile topologies can [and indeed the first paper by Po, Watanabe, and Vishwanath is an example] can be symmetry indicated. In that case they are simply the difference between two elementary band representations that represent an atomic limit. The Euler class is arising in a two-band subspace due to the partitioning of bands [Physical Review B 102, 115135 (2020)] and the value can be seen as being changed due to the brading of band nodes between different gaps [Nature Physics 16, 1137-1143 (2020) and Physical Review Letters 125, 053601 (2020)] this can be completely symmetry indicator-free-i.e for bands with all same irreps (as in the case of trivial bands). This is not really addressed by the presented real-space approach, and is not reflected in the paper.

All in all, given the other reports, I anticipate that this paper will be (and probably can be) published, but I think that these reservations should at least be mentioned and acknowledged, rather than being swept under the rug with references to general well established theories that do not a priori apply here. Indeed, I find it rather obscure of how the authors retrieve such impressive numerics with the non-existing "standard Python module" applied within a (put-mildly) questionable real-space approach, to such a complicated problem.

Requested changes

see report; main issue is to fix or at (*least acknowledge*) the problem with defining the Pfaffian marker in real space without referring to translationally invariant case.

Recommendation

Ask for minor revision

  • validity: poor
  • significance: good
  • originality: good
  • clarity: good
  • formatting: perfect
  • grammar: good

Author:  Huaqing Huang  on 2024-08-19  [id 4701]

(in reply to Report 2 on 2024-08-05)

We sincerely appreciate the referee’s time and effort in reviewing our manuscript. We are also grateful for the insightful remarks, which indeed highlight some important shortcomings in our work.

We understand the referee’s concerns regarding the definition of the Euler invariant in real space without translational symmetry and the challenges associated with the Pfaffian computation. The key point here is the adaptation of the Euler invariant to a real-space framework, which, as the referee points out, differs significantly from the momentum-space formalism where the invariant is traditionally defined. We acknowledge that the construction of the Euler invariant in real space is indeed a complex task. Our approach relies on mapping the problem into a framework where the Pfaffian can still be meaningfully computed despite the lack of translational symmetry. We will revise the manuscript to highlight the limitations and challenges of this approach.

Furthermore, we recognize that the reliance on standard computational tools and modules requires greater transparency. We regret any confusion caused by the reference to a "standard Python module" for computing the Pfaffian. And we have uploaded the missing python module now. This python module is only used to compute the pfaffian of 2×2 sub-matrices. The referee correctly points out the significant numerical complexity involved in computing the Pfaffian for large matrices in a real-space basis. The computation of Pfaffians in such extended bases is indeed a computationally demanding task. The separation concerned by the referee is established by the construction of the Composite Wannier function, which is indeed numerically time-consuming. Therefore, we think future efforts are required to develop new algorithms with improved convergent rates that can be effectively applied to fully amorphous lattices.

Additionally, due to the multi-gap nature of the Euler number, it is necessary to construct the real-space Wannier functions that separate the internal space from the whole space during numerical calculations. Although several examples are provided in the main text, a purely amorphous case without reference to the translational invariant lattice is still absent. Furthermore, a rigorous mathematical framework has not yet been established. Future efforts are expected to focus on applying non-commutative geometry tools to the case of the Euler number. We hope that our work can inspire future research on developing real-space approach within the broader context of non-commutative geometry, while also clarifying the connection to the well-established momentum-space formalisms. This includes a more rigorous discussion of how the multi-gap nature of the Euler invariant complicates its real-space computation and how to overcome these challenges.

In summary, we fully acknowledge the limitations of our current approach and the need for further theoretical development to rigorously establish a real-space Euler marker. In light of the referee’s comments, we have included a paragraph in our revised manuscript that explicitly acknowledges these limitations and outlines potential future directions for research, including the application of non-commutative geometry tools to fully address the complexities associated with the Euler invariant.

Anonymous on 2024-08-19  [id 4704]

(in reply to Huaqing Huang on 2024-08-19 [id 4701])

I thank the authors for acknowledging my points of the previous reports. Given that it is what it is it, and more importantly that this is now marked, I can endorse publication.

Report #1 by Anonymous (Referee 2) on 2024-7-30 (Invited Report)

Report

I thank the authors for carefully addressing my questions and suggestions. In the revised manuscript, the authors have added the discussion on composite Wannier functions and the corresponding ordering, and improved the presentation of the results. Since the results are very interesting and important, thus making a significant advancement in the field, I can recommend the manuscript for publication in SciPost Physics.

Recommendation

Publish (meets expectations and criteria for this Journal)

  • validity: top
  • significance: high
  • originality: high
  • clarity: high
  • formatting: excellent
  • grammar: excellent

Author:  Huaqing Huang  on 2024-08-19  [id 4703]

(in reply to Report 1 on 2024-07-30)

We sincerely thank the referee for the thoughtful review and for recognizing the significance of our work. We are glad that the revisions and additional discussions we provided have addressed the questions and suggestions by the referee.

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