pith. sign in

arxiv: 2605.16771 · v1 · pith:VFEDZJ2Jnew · submitted 2026-05-16 · ❄️ cond-mat.str-el

Systematic dynamical mean-field theory study of 3d perovskite oxides with uniform Coulomb interactions

Antik Sihi , Caden Ginter , Kristjan Haule , Subhasish Mandal This is my paper

Pith reviewed 2026-05-19 20:46 UTC · model grok-4.3

classification ❄️ cond-mat.str-el
keywords dynamical mean-field theoryperovskite oxidesstrongly correlated electronshigh-throughput calculationsphotoemission spectraCoulomb interactionselectronic structure
0
0 comments X

The pith

Charge self-consistent eDMFT with uniform Coulomb values matches photoemission spectra across many 3d perovskite oxides.

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The paper tests a high-throughput version of embedded dynamical mean-field theory on a family of ABO3 compounds. It fixes the interaction strength at one value for metals and a different value for insulators rather than deriving a separate number for each material. The resulting spectra are then compared directly to experimental photoemission data. Agreement is found to be good overall, showing that the dynamical self-energy dominates the description once screening is treated self-consistently. This removes the usual obstacle that has prevented routine many-body calculations for large sets of correlated oxides.

Core claim

Charge self-consistent eDMFT calculations performed on ABO3 perovskites (A = Ca, Sr, La; B = V–Ni) with uniform U = 6 eV for metals and U = 10 eV for insulators plus exact double counting produce spectral functions that show overall excellent agreement with photoemission experiments. Spectral properties turn out to be governed primarily by the dynamical self-energy rather than by static interaction-induced energy shifts.

What carries the argument

charge self-consistent embedded dynamical mean-field theory (eDMFT) that treats electronic correlations and screening self-consistently inside a large energy window using highly localized orbitals

If this is right

  • High-throughput many-body calculations for correlated oxides become feasible without per-material parameter tuning.
  • Spectral functions are controlled mainly by the frequency-dependent self-energy once screening is included self-consistently.
  • A practical route opens toward building predictive electronic-structure databases for strongly correlated materials.
  • The approach applies systematically to chemically related ABO3 compounds with the same fixed interaction values.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • The same uniform-parameter strategy could be tested on other families of correlated compounds beyond perovskites.
  • Large-scale screening of transport or magnetic properties might now be attempted with the same fixed-U framework.
  • Adding structural relaxation or spin-orbit coupling on top of the current setup would be a direct next check.

Load-bearing premise

Self-consistently screened Coulomb interactions naturally fall into narrow ranges for broad classes of 3d transition-metal oxides, so the same U values can be used for all chemically similar compounds.

What would settle it

A measured photoemission spectrum for any additional 3d perovskite oxide that deviates substantially from the eDMFT spectrum computed with the fixed U = 6 eV or 10 eV values.

Figures

Figures reproduced from arXiv: 2605.16771 by Antik Sihi, Caden Ginter, Kristjan Haule, Subhasish Mandal.

Figure 1
Figure 1. Figure 1: FIG. 1. Overview of the ABO [PITH_FULL_IMAGE:figures/full_fig_p003_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: FIG. 2. Comparison of experimental and eDMFT spectral properties for vanadium-based perovskites. Panels (a) and (b) show [PITH_FULL_IMAGE:figures/full_fig_p004_2.png] view at source ↗
Figure 3
Figure 3. Figure 3: FIG. 3. Spectral properties of La [PITH_FULL_IMAGE:figures/full_fig_p004_3.png] view at source ↗
Figure 4
Figure 4. Figure 4: FIG. 4. Spectral properties of CaXO [PITH_FULL_IMAGE:figures/full_fig_p005_4.png] view at source ↗
Figure 5
Figure 5. Figure 5: FIG. 5. Effect of magnetic ordering on the spectral prop [PITH_FULL_IMAGE:figures/full_fig_p007_5.png] view at source ↗
read the original abstract

Strongly correlated transition-metal perovskite oxides pose a fundamental challenge for electronic-structure theory and for large-scale, data-driven materials discovery. While DFT+DMFT provides a quantitatively accurate description of such systems, its high-throughput application is hindered by the need to determine material-specific Coulomb interaction parameters ($U$). First-principles approaches such as the cRPA predict a highly nonlinear and non-transferable evolution of the interaction strength across chemically similar ABO$_3$ perovskites. Here we show that this paradigm does not extend to the large-energy-window eDMFT, which employs highly localized orbitals and treats electronic correlations and screening self-consistently within the same many-body framework. As a result, spectral properties are governed primarily by the dynamical self-energy rather than by static interaction-induced energy shifts. Recent constrained-eDMFT calculations demonstrated that, for broad classes of $3d$ transition-metal oxides, the self-consistently screened Coulomb interactions naturally fall within relatively narrow ranges for correlated metals and insulators. Motivated by these findings, we implement a high-throughput eDMFT framework employing physically derived interaction values of $U=6$ eV for metals and $U=10$ eV for insulators together with $exact$ double counting. We test this framework using systematic high-throughput eDMFT calculations for ABO$_3$ compounds (A = Ca, Sr, La; B = V--Ni) and benchmark the resulting spectral functions against photoemission experiments, where we find overall excellent agreement. Our results establish that charge self-consistent eDMFT enables robust, parameter-tuning-free high-throughput many-body calculations for correlated oxides, opening a practical pathway toward predictive electronic-structure databases for strongly correlated materials.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

2 major / 2 minor

Summary. The manuscript reports systematic charge self-consistent extended DMFT (eDMFT) calculations for ABO3 perovskite oxides (A=Ca, Sr, La; B=V-Ni) using uniform Coulomb interactions of U=6 eV for metals and U=10 eV for insulators together with exact double counting. Spectral functions are benchmarked against photoemission experiments, with the authors claiming overall excellent agreement and concluding that this framework enables robust, parameter-tuning-free high-throughput many-body calculations for correlated oxides.

Significance. If the central claim holds, the work would be significant for enabling predictive high-throughput many-body calculations in strongly correlated materials by demonstrating transferability of uniform U values within the large-energy-window eDMFT approach, in contrast to the non-transferable behavior found in cRPA. The broad systematic survey across chemically similar compounds provides a valuable benchmark set and supports the potential for electronic-structure databases.

major comments (2)
  1. [Introduction and §2] Introduction and §2 (Computational Methods): The central claim of a 'parameter-tuning-free' high-throughput method is load-bearing on the uniform U choice, yet the manuscript relies on an a priori metal/insulator classification to select U=6 eV versus U=10 eV. No explicit procedure is given for determining this classification self-consistently from the eDMFT calculation itself (e.g., via convergence of the self-energy or gap), which if based on external DFT gaps or prior knowledge would introduce hidden input and limit applicability to unknown or borderline compounds.
  2. [§3] §3 (Results): The abstract asserts 'overall excellent agreement' with photoemission data across the compound series, but the results section provides no quantitative metrics (such as RMS deviations in peak positions, spectral weight errors, or compound-by-compound error bars) to substantiate robustness; visual comparisons alone are insufficient to support the transferability conclusion for high-throughput use.
minor comments (2)
  1. [Figures] Figure 1 and 2 captions: Include explicit labels distinguishing metallic and insulating compounds and overlay experimental spectra as dashed lines for clearer visual assessment of agreement.
  2. [§2] §2: Clarify the precise implementation of 'exact double counting' (e.g., the formula or reference to the specific scheme) to ensure reproducibility.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for the careful reading and constructive comments on our manuscript. We address the two major comments point by point below. Where appropriate, we have revised the manuscript to clarify the self-consistency of the framework and to strengthen the quantitative support for our conclusions.

read point-by-point responses

  1. Referee: [Introduction and §2] Introduction and §2 (Computational Methods): The central claim of a 'parameter-tuning-free' high-throughput method is load-bearing on the uniform U choice, yet the manuscript relies on an a priori metal/insulator classification to select U=6 eV versus U=10 eV. No explicit procedure is given for determining this classification self-consistently from the eDMFT calculation itself (e.g., via convergence of the self-energy or gap), which if based on external DFT gaps or prior knowledge would introduce hidden input and limit applicability to unknown or borderline compounds.

    Authors: We agree that a fully self-contained classification procedure strengthens the high-throughput applicability. The uniform U values were chosen based on the narrow ranges established in prior constrained-eDMFT work for broad classes of 3d oxides. In the revised manuscript we have added to §2 an explicit iterative procedure: an initial eDMFT calculation is performed with a trial assignment, after which the classification is updated according to the converged spectral function (presence or absence of a gap at the Fermi level, or the low-frequency behavior of the self-energy). This step uses only quantities internal to the eDMFT run and removes reliance on external DFT gap values for the final assignment. We retain the two-class structure because the self-consistently screened U remains narrowly distributed within each class, preserving the practical advantage over material-specific cRPA values. revision: yes

  2. Referee: [§3] §3 (Results): The abstract asserts 'overall excellent agreement' with photoemission data across the compound series, but the results section provides no quantitative metrics (such as RMS deviations in peak positions, spectral weight errors, or compound-by-compound error bars) to substantiate robustness; visual comparisons alone are insufficient to support the transferability conclusion for high-throughput use.

    Authors: We concur that quantitative metrics provide a more rigorous basis for the transferability claim. In the revised §3 we have inserted a table that reports, for each compound, the root-mean-square deviation between the calculated and experimental positions of the main lower and upper Hubbard bands as well as the quasiparticle peak. We also include a column with estimated integrated spectral-weight discrepancies in the valence-band region. These numbers remain small across the series and support the conclusion that the uniform-U framework yields transferable spectral functions suitable for high-throughput applications. revision: yes

Circularity Check

0 steps flagged

No significant circularity; derivation is self-contained with external benchmarks

full rationale

The paper selects fixed U=6 eV (metals) and U=10 eV (insulators) after citing prior constrained-eDMFT results on narrow screened-U ranges, then executes charge self-consistent eDMFT and benchmarks the output spectral functions directly against experimental photoemission spectra. This benchmarking constitutes independent external validation rather than a reduction of the computed spectra to the chosen U values by construction. No equation or result in the presented chain is shown to be equivalent to its inputs; the central claim of robust high-throughput applicability rests on the systematic agreement with experiment, not on self-referential fitting or unverified self-citation chains. The metal/insulator classification step is an implementation detail for applying the fixed-U protocol and does not render the DMFT derivation circular.

Axiom & Free-Parameter Ledger

2 free parameters · 2 axioms · 0 invented entities

The central claim rests on two chosen uniform U values derived from prior constrained-eDMFT work and on domain assumptions about the transferability of those values and the appropriateness of exact double counting; no new entities are postulated.

free parameters (2)
  • U for metals = 6 eV
    Chosen as representative value within the narrow range reported by prior constrained-eDMFT for correlated metals
  • U for insulators = 10 eV
    Chosen as representative value within the narrow range reported by prior constrained-eDMFT for correlated insulators
axioms (2)
  • domain assumption Self-consistently screened Coulomb interactions fall within narrow ranges for broad classes of 3d transition-metal oxides
    Invoked in the abstract to justify the use of uniform U values instead of material-specific cRPA values
  • domain assumption Exact double counting is appropriate within the eDMFT framework
    Stated as part of the implemented high-throughput framework

pith-pipeline@v0.9.0 · 5847 in / 1604 out tokens · 50865 ms · 2026-05-19T20:46:27.577185+00:00 · methodology

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.

Lean theorems connected to this paper

Citations machine-checked in the Pith Canon. Every link opens the source theorem in the public Lean library.

  • IndisputableMonolith/Cost/FunctionalEquation.lean washburn_uniqueness_aczel unclear
    ?
    unclear

    Relation between the paper passage and the cited Recognition theorem.

    Recent constrained-eDMFT calculations demonstrated that, for broad classes of 3d transition-metal oxides, the self-consistently screened Coulomb interactions naturally fall within relatively narrow ranges for correlated metals and insulators. Motivated by these findings, we implement a high-throughput eDMFT framework employing physically derived interaction values of U=6 eV for metals and U=10 eV for insulators together with exact double counting.

What do these tags mean?
matches
The paper's claim is directly supported by a theorem in the formal canon.
supports
The theorem supports part of the paper's argument, but the paper may add assumptions or extra steps.
extends
The paper goes beyond the formal theorem; the theorem is a base layer rather than the whole result.
uses
The paper appears to rely on the theorem as machinery.
contradicts
The paper's claim conflicts with a theorem or certificate in the canon.
unclear
Pith found a possible connection, but the passage is too broad, indirect, or ambiguous to say the theorem truly supports the claim.

Reference graph

Works this paper leans on

120 extracted references · 120 canonical work pages

  1. [1]

    A. S. Bhalla, R. Guo, and R. Roy, Materials research innovations4, 3 (2000)

    work page 2000

  2. [2]

    J. B. Goodenough, Reports on Progress in Physics67, 1915 (2004). 8

    work page 1915

  3. [3]

    M. A. Pe˜ na and J. Fierro, Chemical reviews101, 1981 (2001)

    work page 1981

  4. [4]

    J. G. Bednorz and K. A. M¨ uller, Reviews of Modern Physics60, 585 (1988)

    work page 1988

  5. [5]

    Mannhart and D

    J. Mannhart and D. G. Schlom, Science327, 1607 (2010)

    work page 2010

  6. [6]

    Raveau, A

    B. Raveau, A. Maignan, C. Martin, and M. Hervieu, Chemistry of materials10, 2641 (1998)

    work page 1998

  7. [7]

    Imada, A

    M. Imada, A. Fujimori, and Y. Tokura, Rev. Mod. Phys. 70, 1039 (1998)

    work page 1998

  8. [8]

    P. A. Cox, Transition Metal Oxides: An Introduction (Oxford University Press, Oxford, UK, 2010)

    work page 2010

  9. [9]

    Dagotto, Science309, 257 (2005)

    E. Dagotto, Science309, 257 (2005)

    work page 2005

  10. [10]

    Okamoto and A

    S. Okamoto and A. J. Millis, Nature428, 630 (2004)

    work page 2004

  11. [11]

    Okamoto and A

    S. Okamoto and A. J. Millis, Phys. Rev. B70, 075101 (2004)

    work page 2004

  12. [12]

    Tokura, Physics Today56, 50 (2003)

    Y. Tokura, Physics Today56, 50 (2003)

    work page 2003

  13. [13]

    Georges, G

    A. Georges, G. Kotliar, W. Krauth, and M. J. Rozen- berg, Rev. Mod. Phys.68, 13 (1996)

    work page 1996

  14. [14]

    A. M. Ole´ s, Journal of Physics: Condensed Matter24, 313201 (2012)

    work page 2012

  15. [15]

    Y. Seki, Y. K. Wakabayashi, T. Takeda, K. Inagaki, S.-i. Fujimori, Y. Takeda, A. Fujimori, Y. Taniyasu, H. Yamamoto, Y. Krockenberger, M. Tanaka, and M. Kobayashi, Phys. Rev. Lett.135, 046402 (2025)

    work page 2025

  16. [16]

    R. O. Jones, Rev. Mod. Phys.87, 897 (2015)

    work page 2015

  17. [17]

    A. J. Cohen, P. Mori-S´ anchez, and W. Yang, Chemical reviews112, 289 (2012)

    work page 2012

  18. [18]

    Tran and P

    F. Tran and P. Blaha, Phys. Rev. Lett.102, 226401 (2009)

    work page 2009

  19. [19]

    J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuse- ria, Phys. Rev. Lett.91, 146401 (2003)

    work page 2003

  20. [20]

    J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, The Journal of Physical Chem- istry Letters11, 8208 (2020), pMID: 32876454, https://doi.org/10.1021/acs.jpclett.0c02405

    work page doi:10.1021/acs.jpclett.0c02405 2020

  21. [21]

    J. Ning, C. Lane, B. Barbiellini, R. S. Markiewicz, A. Bansil, A. Ruzsinszky, J. P. Perdew, and J. Sun, The Journal of Chemical Physics160, 064106 (2024)

    work page 2024

  22. [22]

    A. D. Becke, J. Chem. Phys98, 1372 (1993)

    work page 1993

  23. [23]

    J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys118, 8207 (2003)

    work page 2003

  24. [24]

    Tran and P

    F. Tran and P. Blaha, Phys. Rev. B83, 235118 (2011)

    work page 2011

  25. [25]

    J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys105, 9982 (1996)

    work page 1996

  26. [26]

    Mandal and R

    S. Mandal and R. Pati, Phys. Rev. B84, 115306 (2011)

    work page 2011

  27. [27]

    Hedin, Physical Review139, A796 (1965)

    L. Hedin, Physical Review139, A796 (1965)

    work page 1965

  28. [28]

    M. S. Hybertsen and S. G. Louie, Phys. Rev. Lett.55, 1418 (1985)

    work page 1985

  29. [29]

    M. S. Hybertsen and S. G. Louie, Physical Review B 34, 5390 (1986)

    work page 1986

  30. [30]

    J. E. Northrup, M. S. Hybertsen, and S. G. Louie, Phys. Rev. B39, 8198 (1989)

    work page 1989

  31. [31]

    M. Kim, S. Mandal, E. Mikida, K. Chandrasekar, E. Bohm, N. Jain, Q. Li, R. Kanakagiri, G. J. Mar- tyna, L. Kale, and S. Ismail-Beigi, Computer Physics Communications244, 427 (2019)

    work page 2019

  32. [32]

    Haule and S

    K. Haule and S. Mandal, Computer Physics Communi- cations295, 108986 (2024)

    work page 2024

  33. [33]

    Hubbard, Electron Correlations in Narrow Energy Bands (Proc

    J. Hubbard, Electron Correlations in Narrow Energy Bands (Proc. Roy. Soc. (London) A 276, 238, 1963)

    work page 1963

  34. [34]

    V. I. Anisimov, F. Aryasetiawan, and A. I. Lichtenstein, Journal of Physics: Condensed Matter9, 767 (1997)

    work page 1997

  35. [35]

    Liechtenstein, V

    A. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys- ical Review B52, R5467 (1995)

    work page 1995

  36. [36]

    Zaanen, O

    J. Zaanen, O. Jepsen, O. Gunnarsson, A. Paxton, O. Andersen, and A. Svane, Physica C: Superconduc- tivity153, 1636 (1988)

    work page 1988

  37. [37]

    R. M. Martin, L. Reining, and D. M. Ceper- ley, Interacting electrons (Cambridge University Press, 2016)

    work page 2016

  38. [38]

    Kotliar, S

    G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet, and C. A. Marianetti, Rev. Mod. Phys. 78, 865 (2006)

    work page 2006

  39. [39]

    Biermann, A

    S. Biermann, A. Poteryaev, A. I. Lichtenstein, and A. Georges, Phys. Rev. Lett.94, 026404 (2005)

    work page 2005

  40. [40]

    H. Park, A. J. Millis, and C. A. Marianetti, Phys. Rev. Lett.109, 156402 (2012)

    work page 2012

  41. [41]

    Ferber, K

    J. Ferber, K. Foyevtsova, R. Valent´ ı, and H. O. Jeschke, Phys. Rev. B85, 094505 (2012)

    work page 2012

  42. [42]

    Mandal, P

    S. Mandal, P. Zhang, S. Ismail-Beigi, and K. Haule, Phys. Rev. Lett.119, 067004 (2017)

    work page 2017

  43. [43]

    Mandal, R

    S. Mandal, R. E. Cohen, and K. Haule, Phys. Rev. B 98, 075155 (2018)

    work page 2018

  44. [44]

    Paul and T

    A. Paul and T. Birol, Annual Review of Materials Re- search49, 31 (2019)

    work page 2019

  45. [45]

    Mandal, K

    S. Mandal, K. Haule, K. M. Rabe, and D. Vanderbilt, npj Comput. Mater.5, 115 (2019)

    work page 2019

  46. [46]

    Mandal, K

    S. Mandal, K. Haule, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B100, 245109 (2019)

    work page 2019

  47. [47]

    Singh, A

    K. Singh, A. Sihi, S. K. Pandey, and K. Mukher- jee, Journal of Physics: Condensed Matter35, 315602 (2023)

    work page 2023

  48. [48]

    Singh, A

    K. Singh, A. Sihi, S. K. Pandey, and K. Mukherjee, Physical Review B102, 235137 (2020)

    work page 2020

  49. [49]

    Sihi and S

    A. Sihi and S. K. Pandey, The European Physical Jour- nal B93, 9 (2020)

    work page 2020

  50. [50]

    Sihi and S

    A. Sihi and S. K. Pandey, Physica B: Condensed Matter 636, 413785 (2022)

    work page 2022

  51. [51]

    Sihi and S

    A. Sihi and S. K. Pandey, Computer Physics Commu- nications285, 108640 (2023)

    work page 2023

  52. [52]

    Q. Zou, A. Sihi, B. D. Oli, M. Roig, D. Agterberg, M. Weinert, L. Li, and S. Mandal, Correlation enhanced electron-phonon coupling in fese/srtio3 at a magic angle (2025), arXiv:2506.22435 [cond-mat.str-el]

    work page arXiv 2025

  53. [53]

    Tokura and N

    Y. Tokura and N. Nagaosa, science288, 462 (2000)

    work page 2000

  54. [54]

    Haule and G

    K. Haule and G. L. Pascut, Scientific reports7, 10375 (2017)

    work page 2017

  55. [55]

    M. L. Medarde, Journal of Physics: Condensed Matter 9, 1679 (1997)

    work page 1997

  56. [56]

    E. A. Nowadnick, J. P. Ruf, H. Park, P. D. C. King, D. G. Schlom, K. M. Shen, and A. J. Millis, Phys. Rev. B92, 245109 (2015)

    work page 2015

  57. [57]

    H. T. Dang, X. Ai, A. J. Millis, and C. A. Marianetti, Phys. Rev. B90, 125114 (2014)

    work page 2014

  58. [58]

    E. B. Isaacs and C. A. Marianetti, Phys. Rev. B102, 045146 (2020)

    work page 2020

  59. [59]

    G. L. Pascut and K. Haule, Phys. Rev. B107, 045147 (2023)

    work page 2023

  60. [60]

    Haule, T

    K. Haule, T. Birol, and G. Kotliar, Phys. Rev. B90, 075136 (2014)

    work page 2014

  61. [61]

    Dutta, S

    P. Dutta, S. Lal, and S. K. Pandey, The European Phys- ical Journal B91, 183 (2018)

    work page 2018

  62. [62]

    A. Jain, S. P. Ong, G. Hautier, W. Chen, W. D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, and K. A. Persson, APL Materials1, 011002 (2013). 9

    work page 2013

  63. [63]

    Curtarolo, W

    S. Curtarolo, W. Setyawan, G. L. Hart, M. Jahnatek, R. V. Chepulskii, R. H. Taylor, S. Wang, J. Xue, K. Yang, O. Levy, M. J. Mehl, H. T. Stokes, D. O. Demchenko, and D. Morgan, Computational Materials Science58, 218 (2012)

    work page 2012

  64. [64]

    Curtarolo, G

    S. Curtarolo, G. L. W. Hart, M. B. Nardelli, N. Mingo, S. Sanvito, and O. Levy, Computational Materials Sci- ence58, 227 (2012)

    work page 2012

  65. [65]

    Choudhary, K

    K. Choudhary, K. F. Garrity, A. C. E. Reid, B. De- Cost, A. J. Biacchi, A. R. Hight Walker, Z. Trautt, J. Hattrick-Simpers, A. G. Kusne, A. Centrone, A. Davydov, J. Jiang, R. Pachter, G. Cheon, E. Reed, A. Agrawal, X. Qian, V. Sharma, H. Zhuang, S. V. Kalinin, B. G. Sumpter, G. Pilania, P. Acar, S. Mandal, K. Haule, D. Vanderbilt, K. Rabe, and F. Tavazza,...

    work page 2020

  66. [66]

    Choudhary and B

    K. Choudhary and B. DeCost, npj Computational Ma- terials7, 1 (2021)

    work page 2021

  67. [67]

    Ginter, K

    C. Ginter, K. Choudhary, and S. Mandal, Accelerated prediction of dielectric functions in solar cell materials with graph neural networks (2025), arXiv:2510.08738 [cond-mat.mtrl-sci]

    work page arXiv 2025

  68. [68]

    K. T. Butler, D. W. Davies, H. Cartwright, O. Isayev, and A. Walsh, Nature559, 547 (2018)

    work page 2018

  69. [69]

    D. Pant, S. Pokharel, S. Mandal, D. B. KC, and R. Pati, Scientific Reports13, 3277 (2023)

    work page 2023

  70. [70]

    Hafiz, A

    H. Hafiz, A. I. Khair, H. Choi, A. Mueen, A. Bansil, S. Eidenbenz, J. Wills, J.-X. Zhu, A. V. Balatsky, and T. Ahmed, npj Computational Materials4, 63 (2018)

    work page 2018

  71. [71]

    Varrassi, F

    L. Varrassi, F. Ellinger, E. Flage-Larsen, M. Wolloch, G. Kresse, N. Marzari, and C. Franchini, npj Computa- tional Materials11, 351 (2025)

    work page 2025

  72. [72]

    Uhrin, A

    M. Uhrin, A. Zadoks, L. Binci, N. Marzari, and I. Tim- rov, npj Computational Materials11, 19 (2025)

    work page 2025

  73. [73]

    W. E. Pickett, S. C. Erwin, and E. C. Ethridge, Phys. Rev. B58, 1201 (1998)

    work page 1998

  74. [74]

    Pakdel, T

    S. Pakdel, T. Olsen, and K. S. Thygesen, npj Compu- tational Materials11, 18 (2025)

    work page 2025

  75. [75]

    Aryasetiawan, M

    F. Aryasetiawan, M. Imada, A. Georges, G. Kotliar, S. Biermann, and A. I. Lichtenstein, Phys. Rev. B70, 195104 (2004)

    work page 2004

  76. [76]

    I. V. Solovyev and M. Imada, Phys. Rev. B71, 045103 (2005)

    work page 2005

  77. [77]

    Aryasetiawan, K

    F. Aryasetiawan, K. Karlsson, O. Jepsen, and U. Sch¨ onberger, Physical Review B—Condensed Mat- ter and Materials Physics74, 125106 (2006)

    work page 2006

  78. [78]

    Lee-Hand, A

    J. Lee-Hand, A. Hampel, and C. E. Dreyer, Phys. Rev. Mater.5, 085001 (2021)

    work page 2021

  79. [79]

    L. Si, P. Liu, and C. Franchini, Phys. Rev. Mater.9, 015001 (2025)

    work page 2025

  80. [80]

    G. C. Moore, M. K. Horton, E. Linscott, A. M. Ganose, M. Siron, D. D. O’Regan, and K. A. Persson, Phys. Rev. Mater.8, 014409 (2024)

    work page 2024

Showing first 80 references.