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Multi-orbital two-particle self-consistent approach -- strengths and limitations

by Jonas B. Profe, Jiawei Yan, Karim Zantout, Philipp Werner, Roser Valentí

Submission summary

Authors (as registered SciPost users): Jonas Profe
Submission information
Preprint Link: https://arxiv.org/abs/2410.00962v4  (pdf)
Date submitted: 2025-02-20 09:18
Submitted by: Profe, Jonas
Submitted to: SciPost Physics
Ontological classification
Academic field: Physics
Specialties:
  • Condensed Matter Physics - Theory
  • Condensed Matter Physics - Computational
Approaches: Theoretical, Computational

Abstract

Extending many-body numerical techniques which are powerful in the context of simple model calculations to the realm of realistic material simulations can be a challenging task. Realistic systems often involve multiple active orbitals, which increases the complexity and numerical cost because of the large local Hilbert space and the large number of interaction terms or sign-changing off-diagonal Green's functions. The two-particle self-consistent approach (TPSC) is one such many-body numerical technique, for which multi-orbital extensions have proven to be involved due to the substantially more complex structure of the local interaction tensor. In this paper we extend earlier multi-orbital generalizations of TPSC by setting up two different variants of a fully self-consistent theory for TPSC in multi-orbital systems. We first investigate the strengths and limitations of the approach analytically and then benchmark both variants against dynamical mean-field theory (DMFT) and D-TRILEX results. We find that the exact behavior of the system can be faithfully reproduced in the weak-coupling regime, while at stronger couplings the performance of the two TPSC variants strongly depends on details of the system.

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

We thank the referees for their helpful and constructive comments.

List of changes

Reworked the whole manuscript and all equations such that the notation is unified. Added three Appendices (App. B,C,D) and shifted the ED results from the main text to Appendix E. See redlined manuscipt provided in the reply to the referees for a detailed list of changes.

Current status:
Awaiting resubmission

Reports on this Submission

Report #2 by Camille Lahaie (Referee 2) on 2025-3-10 (Invited Report)

Strengths

1. This paper shows how to solve a multi-orbital Hubbard system with SU(2) symmetry with TPSC. This is a great addition to the domain as TPSC has been
known to show physical features unaccessible to Dynamical mean-field calculations or Monte-Carlo ones.
2. The derivations are thorough and well explained, and the author added many details in Appendices, which are all really pertinent.
3. The analysis of the limits of the Hartree-Fock decoupling is really interesting and gives insights to the limitations of TPSC in its pure form.
4. The method is benchmarked against a previous formulation of multi-orbital TPSC, DMFT and D-TRILEX

Weaknesses

1. Some of the claims still need further explanation and/or references.
2. There are still some mathematical errors and/or typos with small inconsistencies, but it is almost all resolved from the first submission.

Report

I have followed the redprint for my comments. It was discussed with André-Marie Tremblay.
The two-particle self-consistent approach (TPSC) is an appealing method to study strongly correlated systems. It satisfies many exact results and even though multi-orbital formulations were already done before, this generalization in the SU(2) symmetry which is presented in this paper is non trivial and will be a great addition to the field.
Unfortunately again, in the present form, this paper cannot be published. It needs small corrections of mathematical issues. Furthermore, there is a section in which the discussion needs either more results shown, a physical explanation of some references to back up some statements.

After the authors respond to the constructive criticism below and after further review by me or some other referee, I hope publication can be recommended.

Requested changes

1. After the Eq. (16), the following definition is shown : $n^{s_1 s_2}_{o_1 o_2} = c^{\dagger}_{o_2 s_2} (\tau, \mathbf{r}) c_{o_1 s_1} (\tau, \mathbf{r})$. First of all, I think the previous introduced notation should be kept here $\boldsymbol{\tau}=(\mathbf {r},\tau)$ , for consistency. Second, shouldn’t there also be a $\boldsymbol{\tau}$ dependance to $n^{s_1 s_2}_{o_1 o_2}$? Like such : $n^{s_1 s_2}_{o_1 o_2}(\boldsymbol{\tau}) = c^{\dagger}_{o_2 s_2} (\boldsymbol{\tau}) c_{o_1 s_1} (\boldsymbol{\tau})$ ?

2. For equation 8, but also for all of the other equations where the sum are redundant. I have to stress that equations written as is, with two sums over
one index, is not mathematically valid: at least not for the equation that is written. There are many ways to keep the equation mathematically valid and explicitly show the sum:
either to remove the prime over the indices that are linked with the summation operator. eg. $\sum_{s_4} c_{s_4} c_{s_1}$. To make an even greater distinction, one could use a different notation for the explicitly summed indices: e.g. $\sum_{\alpha} c_{\alpha} c_{s_1}$.

3. In the same vein as the previous point, the cases of sums shown explicitly to take into account excluded orbitals, e.g. eq. (47), the $1-\delta$ could be used: keeping the indices primed and adding $1-\delta$ would mean exactly what is written in the text. e.g. $ (1-\delta_{o_1 o_2}) c_{o_1} $.

4. In Section 3.2, there is a discussion about how the approximation of local and static vertices break down as one lowers temperature. Why? First of
all, the results shown in the paper are almost all at the same temperature , which is mostly a high temperature. There are no results comparing to
DMFT vertices as the temperature goes down. In the papers mentioned, I have not seen any mention of locality of vertices breaking down. I want to
stress here that I am not fully against that possibility, but it seems to me that this is a claim that needs backup or a physical explanation which I have
not found here. Secondly, single-orbital TPSC does not fail at low temperature, except in the renormalized classical regime. And even in the
renormalized classical regime with static and local vertices for doubly self-consistent TPSC, there was great correspondance with benchmarks. [Vilk, Y. M., et al. PRB 110, no. 12 (2024): 125154. https://doi.org/10.1103/PhysRevB.110.125154.]

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Ask for minor revision

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Report #1 by Anonymous (Referee 1) on 2025-3-10 (Invited Report)

Report

The new version of the manuscript is an improvement when compared to its previous one however I still have some doubts about one of the main aspect of the paper and therefore I am not convinced to recommend this paper for publication yet.

1.) From what I understand, the authors argue that the source of ambiguity arises from the structure of the equation of motion, specifically whether the sum over the internal spin index is incorporated into the ansatz definition or not. However, in TPSC, the ansatz is typically chosen to reproduce the correct static and local limits of the two-particle Green’s functions. This can be achieved by defining G(2) without directly relying on the equation of motion. Once this quantity is fixed at the level of G(2), it is then used in the equation of motion.
My question is: would this ambiguity persist if one were to adopt this protocol for fixing the ansatz?

2.) I would honestly suggest the authors to move Figure 2 into the appendix.

3.) The authors considered my advice to perform additional calculation partially. While I appreciate their effort in doing so I think that it would be informative to compare the self-energy computed using the different methods fixing two or more k-points as a function of frequency.

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