Pith. sign in

REVIEW 4 major objections 4 minor 2 cited by

Symmetry breaking transforms strong to normal correlation and false metals to true insulators

T0 review · 4 major / 4 minor · reviewed 2026-08-03 · deepseek-v4-flash

Challenge this review Re-run · record.json Download PDF Read on arXiv ↗ Review JSON

Pith's one-line read Symmetry breaking, not strong correlation, can turn DFT's false metals into real insulators.

desk verdict A confident synthesis that will shape practice, but the static broken-symmetry picture is shakier than the title implies. read the letter →

arxiv 2512.18236 v3 pith:PU7HXMHI submitted 2025-12-20 cond-mat.mtrl-sci cond-mat.str-elphysics.comp-phquant-ph

Alex Zunger , Jia-Xin Xiong , John P. Perdew This is my paper · ORCID
classification cond-mat.mtrl-scicond-mat.str-elphysics.comp-phquant-ph MSC 81V7482D40 PACS 71.15.Mb71.30.+h71.27.+a
keywords symmetrybreakingstrongcorrelationfalsemetalsMottinsulatorsdensityfunctionaltheoryparamagneticphasesbandgapSCAN
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

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

The reading

The paper argues that many transition-metal oxides and paramagnets are predicted to be metals by standard DFT calculations because those calculations assume the average, high-symmetry crystal and magnetic structure. When DFT is allowed to lower the total energy by breaking structural, magnetic, or dipolar symmetries — creating local motifs like octahedral tilting, Jahn-Teller distortions, dimerization, or local magnetic moments — the false metals become true insulators without invoking strong correlation. The authors show that this symmetry-broken DFT, especially with the SCAN functional, correctly distinguishes insulators from metals across a wide range of compounds, including paramagnetic phases. This reframes the historic Mott vs. Slater debate: gapping does not require long-range order or strong correlation if local symmetry-broken motifs bring their own intrinsic gaps. The paper's central claim is that symmetry breaking transforms strong correlation into normal correlation that standard DFT can handle.

What carries the argument

The central mechanism is total energy-lowering symmetry breaking: allowing the DFT total energy to be minimized with respect to structural (positions), magnetic (spin moments), or dipolar degrees of freedom in supercells. The key objects are the resulting local motifs — such as octahedral tilting, Jahn-Teller distortions, bond disproportionation, dimerization/trimerization, and local spin configurations — which lower the energy and split degeneracies. For paramagnetic phases without long-range order, the paper uses Special Quasirandom Structures (SQS) to represent the random spin and local-environment distribution in a finite supercell. The workhorse functional is SCAN, a meta-GGA that satis

What would settle it

Perform time-resolved or energy-resolved experiments on a paramagnetic insulator like MnO or NiO that can detect fluctuations of local magnetic moments or structural distortions on the timescale of the electronic measurement. If the local moments are found to flip or the distortions to average out on a timescale shorter than the measurement time, and the gap persists, the static symmetry-broken picture would be falsified, and strong correlation would be required. Alternatively, a high-level quantum chemistry calculation (e.g., DMRG or exact diagonalization) on a small cluster representing the

Watch

Extended reading notes

Core claim

The paper establishes that energy-lowering symmetry breaking — structural, magnetic, or dipolar — used as input to DFT converts false metals into real insulators without the addition of strong-correlation methods like DFT+U or DMFT. For a broad set of quantum materials, conventional DFT with the PBE or SCAN functionals predicts metallic states for known insulators (false metals). When the same functionals are applied to symmetry-broken configurations (e.g., antiferromagnetic or paramagnetic supercells with local distortions and magnetic moments), the Fermi level is pushed out of the band, split-off flat bands form, and a true gap opens. The paper compiles a test set (Fig. 1) showing that SCA

Load-bearing premise

The paper assumes that a single static, energy-lowered symmetry-broken Slater determinant represents the physical state that persists over observation times, rather than a rapidly fluctuating superposition of many symmetry-broken determinants for which the broken symmetry would be averaged away.

Editorial extensions

If this is right

  • If symmetry-broken DFT is correct, the need for strong-correlation treatments like DMFT or DFT+U is substantially reduced for determining metal vs. insulator character; standard functionals with symmetry breaking suffice for many quantum materials.
  • Paramagnetic insulators can be understood without invoking long-range magnetic order: local symmetry-broken motifs carry their own intrinsic gaps, so the absence of antiferromagnetic LRO does not imply a metal.
  • Symmetry-broken DFT predicts additional experimentally observed features beyond the gap: split-off flat bands, effective mass enhancement (e.g., in SrVO3), and self-regulating dopant response.
  • The approach provides a criterion for predicting which systems are insulators: those that lower energy by symmetry breaking vs. persistent metals (e.g., SrVO3) that remain metallic even after symmetry breaking.
  • False-metal predictions in standard databases (e.g., Materials Project) can be corrected by allowing symmetry breaking, changing the predicted electronic phase of many oxides.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • A testable extension: apply symmetry-broken DFT with SCAN to a broader, systematic library of open-shell oxides and compare the metal/insulator prediction against experiment to quantify the failure rate, especially for the remaining group II compounds (Ti2O3, V2O3, LaTiO3) attributed to self-interaction error.
  • The argument implies that temperature-dependent metal-insulator transitions can be understood as the rise and thermal smearing of symmetry-broken motifs, which suggests that fast probes (e.g., energy-resolved PDF) should see transition occur when local motifs vanish, not when long-range order is lost.
  • If symmetry breaking truly reduces strong to normal correlation, then symmetry-broken DFT could serve as a better starting point for GW or DMFT corrections, potentially lowering the cost and improving the accuracy of those methods.
  • The claim about paramagnetic phases implies that the experimentally observed diffuse neutron scattering from random local moments should correlate directly with the gap magnitude; this could be checked by measuring local moment distributions and comparing with SQS-based predictions.
Share X Bluesky LinkedIn Reddit HN

Signed reviews

No signed human review yet.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

4 major / 4 minor

Summary. The paper argues that the false-metal problem of DFT for open-shell transition-metal oxides can be largely resolved not by adding strong correlation (Hubbard U, DMFT) but by allowing density functional calculations to lower the total energy through structural, magnetic, or dipolar symmetry breaking. Using the SCAN meta-GGA (but generally not PBE) with such symmetry-broken motifs as input, the authors report that many previously false-metal oxides become insulators, that paramagnetic insulating vs metallic phases can be distinguished through SQS-based spin-alloy supercells, and that persistent metals such as SrVO3 show mass enhancement. The physical argument is that symmetry breaking removes degeneracies and suppresses fluctuations, converting strong correlation into the normal correlation that semi-local functionals describe. The paper explicitly lists Ti2O3, V2O3, and LaTiO3 as remaining false metals and concedes that no proof exists that symmetry-broken DFT always works.

Significance. If the central claim holds, it is significant for electronic-structure practice: it suggests that a large part of the apparent 'missing correlation' in DFT applications stems from an over-restrictive choice of (symmetry-unbroken) input structure and spin configuration, and it offers a concrete, falsifiable protocol — energy-lowering symmetry breaking + SCAN + SQS paramagnets — for metal/insulator classification. The paper is commendably explicit about its limitations: no fitted Hubbard U, explicit admission of group (II) failures, and the unevaluated persistence time of broken-symmetry densities. The compilation of prior calculations and the local-probe experimental evidence (PDF, mPDF) make this a useful perspective. However, the title and abstract claim more than the data show: the exceptions are non-negligible, the PM representation is a single static configuration, and the success set is not presented as an independent benchmark. These issues are load-bearing and require qualification or additional evidence.

major comments (4)
  1. [§III-B and Fig. 1, group (II)] The central claim that symmetry breaking converts false metals into real insulators is contradicted by the paper's own success-rate data. The text states that Ti2O3, V2O3, and LaTiO3 remain false metals even with symmetry breaking, and PBE fails for most group (I) compounds even with symmetry breaking. The supported statement is 'SCAN plus selected symmetry-broken motifs corrects most (but not all) false-metal errors', not the broader claim in the abstract. Please provide a complete enumeration of tested compounds and outcomes, and rescale the abstract/title to the actual success rate.
  2. [§II-A(ii) and §III-B.3] The PM-insulator claim rests on a single SQS supercell relaxed at T=0 and constrained by activation barriers not to decay into the AFM state. SQS matches pair/multibody correlation functions, but it does not by itself guarantee that a nonlinear property such as the band gap is self-averaging over the thermal PM ensemble. The paper's own DFT-MD results for YNiO3 (§III-B) show the gap narrowing and closing as thermal motion smears the symmetry breaking. To make the PM claim load-bearing, the authors should show convergence of the gap over multiple SQS realizations or provide a finite-temperature free-energy/MD calculation that preserves the insulating gap.
  3. [§III-A.1] The time-scale argument is central but unsupported. The paper concedes that the persistence time of broken-symmetry densities is not easy to predict, while the physical relevance of a static broken-symmetry determinant depends precisely on that timescale being long compared to observation. Anderson's remarks and the jellium spectral-function result are suggestive analogies, not calculations for transition-metal oxides. The claim that symmetry breaking 'transforms strong to normal correlation' should be presented as a working hypothesis rather than a demonstrated mechanism, unless a microscopic timescale or fluctuation analysis is supplied.
  4. [§II-A(i)] For LRO ground states, the broken-symmetry starting structure is taken from experiment when known, so the group (I) successes are not blind predictions. This weakens the claim that the protocol is parameter-free and fully first-principles. A stronger validation of the protocol would be to predict the distortion with GSGO on a held-out set of compounds and then compare with experiment; the manuscript should state this limitation explicitly.
minor comments (4)
  1. [Eq. (7)] With the τ convention of Eq. (6), the von Weizsäcker kinetic-energy density should be τ_W = |∇ρ|^2/(8ρ); the manuscript writes |∇ρ|^2/ρ. As written, α is not the standard SCAN variable. Please correct or clarify the notation.
  2. [§I-C(e) and §III-A.2] 'DFMT' should be 'DMFT'; also, the reference to 'Sec. III-C' in §III-A.2 should be to §III-A.3, which is where experimental local-probe measurements are discussed.
  3. [Fig. 1 and §III-B] The list of remaining false-metal compounds is inconsistent: §I-C(g) and Fig. 1 name Ti2O3, V2O3, and LaTiO3, while §III-B also includes Fe3O4. Please reconcile.
  4. [Abstract and §I-B] The phrase 'DFT calculations that show energy lowering symmetry breaking correct most cases' should specify SCAN, because Fig. 1 shows that PBE does not convert most group (I) false metals to insulators even with symmetry breaking. The current wording invites overgeneralization of the functional dependence.

Circularity Check

0 steps flagged · score 2.0 of 10

No derivation-loop circularity: the metal/insulator outcomes are computed from parameter-free DFT; self-citation is extensive but not load-bearing.

full rationale

The paper's central claim is that energy-lowering symmetry breaking, when used as input to DFT, converts false metals into insulators without a fitted Hubbard U or other adjustable interaction parameter. The load-bearing outputs (gap vs no gap, total-energy lowerings) are computed quantities: Sec. II-A formulates total-energy minimization with Hellmann-Feynman forces, and Sec. III-B reads gaps from the resulting DFT densities of states. The symmetry-broken inputs are not the target property. For LRO ground states the paper states it uses experimentally observed structures only as a starting point ('If the symmetry breaking has been observed experimentally in the ground state phases, we use it as a starting point for the relaxation'), and for paramagnetic phases it constructs SQS supercells matched to pair/multibody correlation functions of a random spin alloy, not to any measured gap. The criterion for adopting a symmetry-broken state is a computed energy lowering, so the classification is not fitted by construction. The paper also reports failures (Ti2O3, V2O3, LaTiO3 remain false metals; LaMnO3's FM/AFM order is wrong), which shows the success set is not definitionally selected. Self-citations are numerous, including the underlying SQS method, the split-off-band classification, and the jellium/C2 tests, but the paper's argument is not reduced to a self-citation: the cited calculations are prior refereed computations, and independent external anchors appear (DMRG benchmark for the ionic Hubbard chain, QMC for LaMO3, experimental PDF/mPDF local probes, YNiO3 MD and free-energy studies). The single-SQS snapshot issue raised in Sec. III-A.1 is a physical representativeness assumption about slow fluctuations, not a circular identification of inputs with outputs. No equation or fitted parameter is reused under a new name. Score 2 reflects only the heavy reliance on the authors' own prior computational corpus as the evidentiary base; this is a selection/emphasis concern, not a derivation loop.

Assumptions & free parameters 0 free parameters · 5 assumptions · 0 invented entities

No fitted material-dependent parameters are introduced; SCAN vs PBE is an approximation choice, not a fitted constant. The central claim rests on domain assumptions about time scales, the representativeness of SQS, and the degeneracy-removal mechanism—none of which are proven. No new particles, forces, or conserved quantities are invented.

assumptions (5)
  • domain assumption Practical DFT (SCAN) describes normal correlation well but not strong correlation, so the energy of a strongly correlated symmetric state is too high.
    Invoked in Sec. II-C and Sec. IV; without this, the claim that symmetry-broken DFT reaches the true energy is unsupported.
  • domain assumption Static symmetry-broken DFT solutions correspond to observable slow fluctuations that persist over experimental timescales.
    Sec. III-A.1 and I-B (Anderson's 'more is different'); central to interpreting a broken-symmetry Slater determinant as physical rather than an artifact.
  • domain assumption An SQS supercell with ~100–200 atoms faithfully represents the disordered paramagnetic phase for band-gap purposes.
    Sec. II-A(ii) and III-B.3; if the SQS is not representative, PM gap predictions are not meaningful.
  • ad hoc to paper Symmetry breaking removes degeneracies and thereby converts strong correlation into normal correlation.
    Sec. IV; this is the paper's explanatory mechanism, stated as a general principle, but not proven as a theorem.
  • domain assumption Using experimentally observed symmetry-breaking modes as starting structures, then relaxing, is a valid first-principles test of energy lowering.
    Sec. II-A(i); if motifs are only taken from experiment and not found by unbiased optimization, the metal/insulator prediction is not fully ab initio.

how reviews work

0 comments
Cite this review

Pith. "Pith review of Symmetry breaking transforms strong to normal correlation and false metals to true insulators." pith.science (2026). https://pith.science/paper/PU7HXMHI

@misc{pith2026251218236,
  author       = {Pith},
  title        = {Pith review of: Symmetry breaking transforms strong to normal correlation and false metals to true insulators},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/PU7HXMHI}},
  note         = {Machine review of arXiv:2512.18236}
}
read the original abstract

Material scientists and condensed matter physicists have long been divided on the issue of choosing the conceptual framework for explaining why open-shell transition-metal oxides tend to be insulators, whereas otherwise successful theories such as DFT often predict them to be (false) metals. Strong correlation becomes the recommended medicine. We point out that strong correlation can be mitigated by allowing DFT to lower the energy by breaking structural, magnetic or dipolar symmetries. Such local motifs are observed experimentally by local probes beyond the 'average structure' determined by X-Ray diffraction. Observed broken symmetries can arise from slow fluctuations that persist over the observation time or longer. The surprising fact is that when symmetry breaking motifs are used as input to electronic structure calculations, false metals are converted into real insulators without the recommended medicine of strong correlation. Consistently, DFT calculations that show energy lowering symmetry breaking correct most cases where DFT, even with advanced exchange-correlation functionals, previously missed the correct metal vs insulator designation. Total energy calculations distinguish systems that support energy-lowering symmetry breaking from those that do not. This approach distinguishes between paramagnetic insulating and metallic phases and shows mass enhancement in Mott metals. The reason is that symmetry breaking removes many of the degeneracies that exist in a symmetry-unbroken system, reducing significantly the need for strong correlation. If one chooses to ignore symmetry breaking, the persistent degeneracies often call for strong correlation treatment. Thus, symmetry breaking transforms strong to normal correlation and false metals to true insulators. This view sheds light on the historic controversy between Mott and Slater that still reverberates today.

Figures

Figures reproduced from arXiv: 2512.18236 by the authors.

Figure 9
Figure 9. Relative total energies of nonmagnetic (NM), ferromagnetic (FM), and antiferromagnetic (AFM) configurations of orthorhombic LaFeO3 and LaMnO3. The values are calculated by the SCAN functional in both magnetic structural relaxations and self-consistent evaluations of electronic structures. We next attempt to ask the same questions for a magnetic system where the energy scale is much smaller—LaMnO3 where AFM-to-FM ene… view at source ↗

Discussion (0). Continue with ORCID to comment.

Forward citations

Cited by 2 Pith papers

Reviewed papers in the Pith corpus that reference this work. Sorted by Pith novelty score. Full citation record

  1. Strong correlations and local self-energies from on-site ensembles

    cond-mat.str-el 2026-07 conditional novelty 6.0 of 10

    A weighted average of static Hartree-Fock solutions of the local impurity problem reproduces DMFT's frequency-dependent self-energy and local-moment persistence for NiO and FeO.

  2. Exactness of Symmetry-Broken Self-Interaction Correction in the Strongly-Correlated or Classical Limit: Harmonium as a Demonstration

    cond-mat.str-el 2026-07 conditional novelty 5.0 of 10

    Symmetry-broken Perdew-Zunger self-interaction correction reproduces the exact classical-limit energy of two-electron harmonium, with good accuracy across the full range of Planck's constant from 0 to the physical value.

Reference graph

Works this paper leans on

117 extracted references · 1 linked inside Pith · cited by 2 Pith papers

  1. [1]

    Pauling, The nature of the chemical bond—1992, J

    L. Pauling, The nature of the chemical bond—1992, J. Chem. Educ. 69, 519 (1992)

    1992

  2. [2]

    J. C. Phillips, Bonds and bands in semiconductors, Science 169, 1035 (1970)

    1970

  3. [3]

    J. H. de Boer and E. J. W . Verwey, Semi-conductors with partially and with completely filled 3d-lattice bands, Proc. Phys. Soc. 49, 59 (1937)

    1937

  4. [4]

    three-peak structure

    This showed good agreement—far better than the PDF deduced from averaging XR D data. Comparison is illustrated in Fig. 4(c, f) for SrTiO3 and for halide perovskites MAPbI3 in Fig. 4(a, d). Examples of comparison between experimental PDF and calculated results from energy minimization are illustrated for the PM Fe-based superconductor FeSe [33] in Fig. 4(e...

    2021

  5. [5]

    N. F. Mott, The basis of the electron theory of metals, with special reference to the transition metals, Proc. Phys. Soc. Sect. A 62, 416 (1949)

    1949

  6. [6]

    J. C. Slater, Magnetic effects and the Hartree-Fock equation, Phys. Rev. 82, 538 (1951)

    1951

  7. [7]

    J. C. Slater, The self -consistent field for molecules and solids, in Quantum theory of molecules and solids Vol. 4, Published by McGraw-Hill, Vol. 27 (1974). 40

    1974

  8. [8]

    N. F. Mott, Electrons in transition metals, Adv. Phys. 13, 325 (1964)

    1964

Show all 117 references
  1. [9]

    Hubbard, Electron correlations in narrow energy bands, Proc

    J. Hubbard, Electron correlations in narrow energy bands, Proc. R. Soc. Lond. Ser . Math. Phys. Sci. 276, 238 (1963)

    1963

  2. [10]

    Hubbard, Electron correlations in narrow energy bands

    J. Hubbard, Electron correlations in narrow energy bands. II. The degenerate band case, Proc. R. Soc. Lond. Math. Phys. Sci. 277, 237 (1964)

    1964

  3. [11]

    V. I. Anisimov, F. Aryasetiawan, and A. I. Lichtenstein, First -principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+U method, J. Phys. Condens. Matter 9, 767 (1997)

    1997

  4. [12]

    Despite the impression suggested by the letter (Hubbard) “U,

    U in DFT+U is not U in Mott Hubbard U: As discussed in a recent article, [Phys. Rev. B 97, 035107 (2018)] "Despite the impression suggested by the letter (Hubbard) “U,” the DFT+ U method (perhaps better renamed DFT+ V to avoid such confusion) does not imply correlation in the ...

    2018

  5. [13]

    Cococcioni and S

    M. Cococcioni and S. de Gironcoli, Linear response approach to the calculation of the effective interaction parameters in the LDA+U method, Phys. Rev. B 71, 035105 (2005)

    2005

  6. [14]

    J. Sun, A. Ruzsinszky, and J. P . Perdew, Strongly constrained and appropriately normed semilocal density functional, Phys. Rev. Lett. 115, 036402 (2015)

    2015

  7. [15]

    A. Jain, S. P . Ong, G. Hautier, W . Chen, W . D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, K. A. Persson, Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Mater. 1, 011002 (2013)

    2013

  8. [16]

    Curtarolo, W

    S. Curtarolo, W . Setyawan, S. Wang, J. Xue, K. Yang, R. H. Taylor, L. J. Nelson, G. L. W . Hart, S. Sanvito, M. Buongiorno -Nardelli, N. Mingo, and O. Levy, AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations, Comput. Mater....

    2012

  9. [17]

    J. E. Saal, S. Kirklin, M. Aykol, B. Meredig, and C. Wolverton, Materials Design and Discovery with High -Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD), JOM 65, 1501 (2013)

    2013

  10. [18]

    O. I. Malyi and A. Zunger, False metals, real insulators, and degenerate gapped metals, Appl. Phys. Rev. 7, 041310 (2020). 41

    2020

  11. [19]

    Beekman, L

    A. Beekman, L. Rademaker, and J. van Wezel, An introduction to spontaneous symmetry breaking, SciPost Phys. Lect. Notes 011 (2019)

    2019

  12. [20]

    Yannouleas and U

    C. Yannouleas and U. Landman, Symmetry breaking and quantum correlations in finite systems: studies of quantum dots and ultracold Bose gases and related nuclear and chemical methods, Rep. Prog. Phys. 70, 2067 (2007)

  13. [21]

    X.-G. Zhao, Z. Wang, O. I. Malyi, and A. Zunger, Effect of static local distortions vs. dynamic motions on the stability and band gaps of cubic oxide and halide perovskites, Mater. Today 49, 107 (2021)

    2021

  14. [22]

    Xiong, X

    J.-X. Xiong, X. Zhang, and A. Zunger, Symmetry breaking forms split -off flat bands in quantum oxides controlling metal versus insulator phases, Phys. Rev. B 111, 035154 (2025)

    2025

  15. [23]

    Xiong, X

    J.-X. Xiong, X. Zhang, and A. Zunger, Role of magnetic and structural symmetry breaking in forming the Mott insulating gap in Nb3Cl8, Phys. Rev. B 111, 155122 (2025)

    2025

  16. [24]

    Trimarchi, Z

    G. Trimarchi, Z. Wang, and A. Zunger, Polymorphous band structure model of gapping in the antiferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO, Phys. Rev. B 97, 035107 (2018)

    2018

  17. [25]

    X.-G. Zhao, O. I. Malyi, and A. Zunger, Polymorphous nature of the local structure of δ−Bi2O3, Phys. Rev. Mater. 8, 125403 (2024)

    2024

  18. [26]

    Zhang, J

    X. Zhang, J. -X. Xiong, and A. Zunger, Hidden magnetism and split off flat bands in the insulator metal transition in VO2, npj Comput. Mater. 10, 217 (2024)

    2024

  19. [27]

    Varignon, M

    J. Varignon, M. Bibes, and A. Zunger, Origin of band gaps in 3d perovskite oxides, Nat. Commun. 10, 1 (2019)

    2019

  20. [28]

    Zhang, A

    Y. Zhang, A. Ramasamy, K. Pokharel, M. Kothakonda, B. Xiao, J. W . Furness, J. Ning, R. Zhang, and J. Sun, Advances and challenges of SCAN and r2SCAN density functionals in transition- metal compounds, WIREs Comput. Mol. Sci. 15, e70007 (2025)

    2025

  21. [29]

    M. J. DelloStritto, A. D. Kaplan, J. P . Perdew, and M. L. Klein, Predicting the properties of NiO with density functional theory: Impact of exchange and correlation approximations and validation of the r2SCAN functional, APL Mater . 11, 060702 (2023)

    2023

  22. [30]

    Zhang, J

    Y. Zhang, J. Furness, R. Zhang, Z. Wang, A. Zunger, and J. Sun, Symmetry -breaking polymorphous descriptions for correlated materials without interelectronic U, Phys. Rev. B 102, 045112 (2020)

    2020

  23. [31]

    H. R. Gopidi, R. Zhang, Y. Wang, A. Patra, J. Sun, A. Ruzsinszky, J. P . Perdew, and P . Canepa, Reducing self-interaction error in transition-metal oxides with different exact-exchange fractions for energy and density, arXiv: 2506.20635v3 (2025). 42

    2025 arXiv

  24. [32]

    O. I. Malyi and A. Zunger, Rise and fall of Mott insulating gaps in YNiO 3 paramagnets as a reflection of symmetry breaking and remaking, Phys. Rev. Mater. 7, 044409 (2023)

    2023

  25. [33]

    Z. Wang, O. I. Malyi, X. Zhao, and A. Zunger, Mass enhancement in 3d and s-p perovskites from symmetry breaking, Phys. Rev. B 103, 165110 (2021)

    2021

  26. [34]

    Z. Wang, X. -G. Zhao, R. Koch, S. J. L. Billinge, and A. Zunger, Understanding electronic peculiarities in tetragonal FeSe as local structural symmetry breaking, Phys. Rev. B 102, 235121 (2020)

    2020

  27. [35]

    X.-G. Zhao, O. I. Malyi, S. J. L. Billinge, and A. Zunger, Intrinsic local symmetry breaking in nominally cubic paraelectric BaTiO3, Phys. Rev. B 105, 224108 (2022)

    2022

  28. [36]

    F. P . Sabino, J.-X. Xiong, X. Zhang, G. M. Dalpian, and A. Zunger, Alloying multiple halide perovskites on the same sublattice in search of stability and target band gaps, Mater. Horiz. 12, 7389 (2025)

    2025

  29. [37]

    Zavatti, G

    E. Zavatti, G. Bellomia, M. Ferraretto, S. Giuli, and M. Capone, More is uncorrelated: Tuning the local correlations of SU(N) Fermi-Hubbard systems via controlled symmetry breaking, arXiv:2512.03689 (2025)

    2025

  30. [38]

    X.-G. Zhao, G. M. Dalpian, Z. Wang, and A. Zunger, Polymorphous nature of cubic halide perovskites, Phys. Rev. B 101, 155137 (2020)

    2020

  31. [39]

    R. O. Jones, Density functional theory for the sceptical, in Understanding correlated materials with DMFT modeling and simulation Vol. 15, Forschungszentrum Jülich (2025)

    2025

  32. [40]

    A. D. Kaplan, M. Levy, and J. P . Perdew, The predictive power of exact constraints and appropriate norms in density functional theory, Annu. Rev. Phys. Chem. 74, 193 (2023)

    2023

  33. [41]

    R. O. Jones, Density functional theory: Its origins, rise to prominence, and future, Rev. Mod. Phys. 87, 897 (2015)

    2015

  34. [42]

    Kohn and L

    W . Kohn and L. J. Sham, Self-consistent equations including exchange and correlation effects, Phys. Rev. 140, A1133 (1965)

    1965

  35. [43]

    Levy, Universal variational functionals of electron densities, first -order density matrices, and natural spin -orbitals and solution of the v -representability problem, Proc

    M. Levy, Universal variational functionals of electron densities, first -order density matrices, and natural spin -orbitals and solution of the v -representability problem, Proc. Natl. Acad. Sci. 76, 6062 (1979)

    1979

  36. [44]

    D. M. Ceperley and B. J. Alder, Ground state of the electron gas by a stochastic method, Phys Rev Lett 45, 566 (1980)

    1980

  37. [45]

    J. Ihm, A. Zunger, and M. L. Cohen, Momentum -space formalism for the total energy of solids, J. Phys. C Solid State Phys. 12, 4409 (1979). 43

    1979

  38. [46]

    J. P . Perdew, SCAN meta-GGA, strong correlation, symmetry breaking, self -interaction correction, and semi -classical limit in density functional theory: Hidden connections and beneficial synergies?, APL Comput. Phys. 1, 010903 (2025)

    2025

  39. [47]

    J. P . Perdew, S. T. ur R. Chowdhury, C. Shahi, A. D. Kaplan, D. Song, and E. J. Bylaska, Symmetry breaking with the SCAN density functional describes strong correlation in the singlet carbon dimer, J. Phys. Chem. A 127, 384 (2023)

    2023

  40. [48]

    J. P . Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996)

    1996

  41. [49]

    Trimarchi and A

    G. Trimarchi and A. Zunger, Global space-group optimization problem: Finding the stablest crystal structure without constraints, Phys. Rev. B 75, 104113 (2007)

    2007

  42. [50]

    A. R. Oganov and C. W . Glass, Crystal structure prediction using ab initio evolutionary techniques: Principles and applications, J. Chem. Phys. 124, 244704 (2006)

    2006

  43. [51]

    Zunger, S.-H

    A. Zunger, S.-H. Wei, L. G. Ferreira, and J. E. Bernard, Special quasirandom structures, Phys. Rev. Lett. 65, 353 (1990)

    1990

  44. [52]

    S.-H. Wei, L. G. Ferreira, B. Bernard, and A. Zunger, Electronic properties of random alloys: Special quasirandom structures, Phys. Rev. B 42, 9622 (1990)

    1990

  45. [53]

    Baldereschi, Mean-Value Point in the Brillouin Zone, Phys

    A. Baldereschi, Mean-Value Point in the Brillouin Zone, Phys. Rev. B 7, 5212 (1973)

    1973

  46. [54]

    D. J. Chadi and M. L. Cohen, Special Points in the Brillouin Zone, Phys. Rev. B 8, 5747 (1973)

    1973

  47. [55]

    J. L. Du, O. I. Malyi, S.-L. Shang, Y. Wang, X.-G. Zhao, F. Liu, A. Zunger, and Z.-K. Liu, Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO 3, Mater. Today Phys. 27, 1...

    2022

  48. [56]

    B. A. Frandsen and H. E. Fischer, A new spin on material properties: Local magnetic structure in functional and quantum materials, Chem. Mater. 36, 9089 (2024)

    2024

  49. [57]

    Car and M

    R. Car and M. Parrinello, Unified approach for molecular dynamics and density-functional theory, Phys. Rev. Lett. 55, 2471 (1985)

    1985

  50. [58]

    J. P . Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Jr ., Density-functional theory for fractional particle number: Derivative discontinuities of the energy, Phys. Rev. Lett. 49, 1691 (1982)

    1982

  51. [59]

    J. P . Perdew, W . Yang, K. Burke, Z. Yang, E. K. U. Gross, M. Scheffler, G. E. Scuseria, T. M. Henderson, I. Y. Zhang, A. Ruzsinszky, H. Peng, J. Sun, E. Trushin, and A. Görling, Understanding band gaps of solids in generalized Kohn–Sham theory, Proc. Natl. Acad. Sci. 114, 28...

    2017

  52. [60]

    Seidl, A

    A. Seidl, A. Görling, P . Vogl, J. A. Majewski, and M. Levy, Generalized Kohn-Sham schemes and the band-gap problem, Phys. Rev. B 53, 3764 (1996). 44

    1996

  53. [61]

    S. T. ur R. Chowdhury and J. P . Perdew, Spherical vs non -spherical and symmetry - preserving vs symmetry -breaking densities of open -shell atoms in density functional theory, J. Chem. Phys. 155, 234110 (2021)

    2021

  54. [62]

    Accurate correlation potentials from the self - consistent random phase approximation,

    C. Shahi and J. P . Perdew, Comment on “Accurate correlation potentials from the self - consistent random phase approximation,” Phys. Rev. Lett. 135, 019601 (2025)

    2025

  55. [63]

    Accurate correlation potentials from the self-consistent random phase approximation

    E. Trushin, S. Fauser, A. Mölkner, J. Erhard, and A. Görling, Reply to Comment on “Accurate correlation potentials from the self-consistent random phase approximation”, Phys. Rev. Lett. 135, 019602 (2025)

    2025

  56. [64]

    Ichibha, K

    T. Ichibha, K. Saritas, J. T. Krogel, Y. Luo, P . R. C. Kent, and F. A. Reboredo, Existence of La- site antisite defects in LaMO3 (M = Mn, Fe, and Co) predicted with many-body diffusion quantum Monte Carlo, Sci. Rep. 13, 6703 (2023)

    2023

  57. [65]

    I. W . Bulik, T. M. Henderson, and G. E. Scuseria, Can single -reference coupled cluster theory describe static correlation?, J. Chem. Theory Comput. 11, 3171 (2015)

    2015

  58. [66]

    LeBlanc, A.E

    J.P .F. LeBlanc, A.E. Antipov, F. Becca, I.W . Bulik, G.K.L. Chan, C.M. Chung, Y. Deng, M. Ferrero, T.M. Henderson, C.A. Jimenez-Hoyos, E. Kozik, X.W . Liu, A.J. Millis, N.V. Prokof’ev, M. Qin, G.E. Scuseria, H. Shi, B.V. Svistunov, L.F. Tocchio, I.S. Tupitsyn, S.R. White, S. ...

    2015

  59. [67]

    Degroote, T

    M. Degroote, T. M. Henderson, J. Zhao, J. Dukelsky, and G. E. Scuseria, Polynomial similarity transformation theory: A smooth interpolation between coupled cluster doubles and projected BCS applied to the reduced BCS Hamiltonian, Phys. Rev. B 93, 125124 (2016)

    2016

  60. [68]

    J. P . Perdew and A. Zunger, Self -interaction correction to density -functional approximations for many-electron systems, Phys. Rev. B 23, 5048 (1981)

    1981

  61. [69]

    Shahi, R

    C. Shahi, R. Maniar, J. Ning, R. K. Sah, M. R. Pederson, A. Ruzsinszky, J. E. Peralta, K. A. Jackson, and J. P . Perdew, Local spin density strongly improved by a better-informed local scaling of its self-interaction correction, ChemRxiv (2026)

    2026

  62. [70]

    Shinde, S

    R. Shinde, S. S. R. K. C. Yamijala, and B. M. Wong, Improved band gaps and structural properties from Wannier–Fermi–Löwdin self-interaction corrections for periodic systems, J. Phys. Condens. Matter 33, 115501 (2020)

    2020

  63. [71]

    S. Bi, C. Carbogno, I. Y. Zhang, and M. Scheffler, Self-interaction corrected SCAN functional for molecules and solids in the numeric atom -center orbital framework, J. Chem. Phys. 160, 034106 (2024). 45

    2024

  64. [72]

    Zhang, C

    Y. Zhang, C. Lane, J. W . Furness, B. Barbiellini, J. P . Perdew, R. S. Markiewicz, A. Bansil, and J. Sun, Competing stripe and magnetic phases in the cuprates from first principles, Proc. Natl. Acad. Sci. 117, 68 (2020)

    2020

  65. [73]

    Verstraete, T

    F. Verstraete, T. Nishino, U. Schollwöck, M. C. Bañuls, G. K. Chan, and M. E. Stoudenmire, Density matrix renormalization group, 30 years on, Nat. Rev. Phys. 5, 273 (2023)

    2023

  66. [74]

    J. W . Furness, A. D. Kaplan, J. Ning, J. P . Perdew, and J. Sun, Accurate and numerically efficient r2SCAN meta-generalized gradient approximation, J. Phys. Chem. Lett. 11, 8208 (2020)

    2020

  67. [75]

    Lebeda, T

    T. Lebeda, T. Aschebrock, and S. Kümmel, Balancing the contributions to the gradient expansion: Accurate binding and band gaps with a nonempirical meta-GGA, Phys. Rev. Lett. 133, 136402 (2024)

    2024

  68. [76]

    A. Giri, C. Shahi, and A. Ruzsinszky, Isostructural 𝛼−𝛾 phase transition in cerium from the perspective of metageneralized gradient approximations, Phys. Rev. B 112, 125115 (2025)

    2025

  69. [77]

    Heyd and G

    J. Heyd and G. E. Scuseria, Hybrid functionals based on a screened Coulomb potential, J. Chem. Phys. 118, 8207 (2003)

    2003

  70. [78]

    Z. Zhu, H. Peelaers, and C. G. V. de Walle, Electronic and protonic conduction in LaFeO3, J. Mater. Chem. A 5, 15367 (2017)

    2017

  71. [79]

    Miglio, V

    A. Miglio, V. Brousseau-Couture, E. Godbout, G. Antonius, Y.-H. Chan, S. G. Louie, M. Côté, M. Giantomassi, and X. Gonze, Predominance of non -adiabatic effects in zero -point renormalization of the electronic band gap, npj Comput. Mater. 6, 167 (2020)

    2020

  72. [80]

    P . W . Anderson, More is different, Science 177, 393 (1972)

    1972

  73. [81]

    Pines, Emergent behavior in strongly correlated electron systems, Rep

    D. Pines, Emergent behavior in strongly correlated electron systems, Rep. Prog. Phys. 79, 092501 (2016)

    2016

  74. [82]

    J. P . Perdew, A. Ruzsinszky, J. Sun, N. K. Nepal, and A. D. Kaplan, Interpretations of ground- state symmetry breaking and strong correlation in wavefunction and density functional theories, Proc. Natl. Acad. Sci. 118, e2017850118 (2021)

    2021

  75. [83]

    P . W . Anderson, Basic notions of condensed matter physics (CRC Press, 2018)

    2018

  76. [84]

    Tasaki, Long-range order, “tower” of states, and symmetry breaking in lattice quantum systems, J

    H. Tasaki, Long-range order, “tower” of states, and symmetry breaking in lattice quantum systems, J. Stat. Phys. 174, 735 (2019)

    2019

  77. [85]

    Jin and S

    Z. Jin and S. Ismail-Beigi, First-principles prediction of structural distortions in the cuprates and their impact on the electronic structure, Phys. Rev. X 14, 041053 (2024)

    2024

  78. [86]

    Pashov, R

    D. Pashov, R. E. Larsen, M. D. Watson, S. Acharya, and M. van Schilfgaarde, TiSe2 is a band insulator created by lattice fluctuations, not an excitonic insulator, npj Comput. Mater. 11, 152 (2025). 46

    2025

  79. [87]

    Wei and A

    S.-H. Wei and A. Zunger, Electronic origins of the magnetic phase transitions in zinc-blende Mn chalcogenides, Phys. Rev. B 48, 6111 (1993)

    1993

  80. [88]

    F. P . Sabino, X. G. Zhao, G. M. Dalpian, and A. Zunger, Impact of symmetry breaking and spin-orbit coupling on the band gap of halide perovskites, Phys. Rev. B 110, 035160 (2024)

    2024

  81. [89]

    Banerjee, C.-H

    S. Banerjee, C.-H. Liu, J. D. Lee, A. Kovyakh, V. Grasmik, O. Prymak, C. Koenigsmann, H. Liu, L. Wang, A. M. M. Abeykoon, S. S. Wong, M. Epple, C. B. Murray, and S. J. L. Billinge, Improved models for metallic nanoparticle cores from atomic pair distributi on function (PDF) an...

    2018

  82. [90]

    Egami and S

    T. Egami and S. J. L. Billinge, Underneath the Bragg peaks, Vol. 16 (2012)

    2012

  83. [91]

    A. N. Beecher, O. E. Semonin, J. M. Skelton, J. M. Frost, M. W . Terban, H. Zhai, A. Alatas, J. S. Owen, A. Walsh, and S. J. L. Billinge, Direct observation of dynamic symmetry breaking above room temperature in methylammonium lead iodide perovskite, ACS Energy Lett. 1, 880 (2016)

    2016

  84. [92]

    E. S. Božin, A. S. Masadeh, Y. S. Hor, J. F. Mitchell, and S. J. Billinge, Detailed mapping of the Local Ir4+ Dimers through the metal-insulator transitions of CuIr2S4 thiospinel by X-Ray atomic pair distribution function measurements, Phys. Rev. Lett. 106, (2011)

    2011

  85. [93]

    S. A. J. Kimber, J. Zhang, C. H. Liang, G. G. Guzmán -Verri, P . B. Littlewood, Y. Cheng, D. L. Abernathy, J. M. Hudspeth, Z.-Z. Luo, M. G. Kanatzidis, T. Chatterji, A. J. Ramirez-Cuesta, and S. J. L. Billinge, Dynamic crystallography reveals spontaneous anisotropy in cubic Ge...

    2023

  86. [94]

    A. P . Ramirez, Colossal magnetoresistance, J. Phys. Condens. Matter 9, 8171 (1997)

    1997

  87. [95]

    Sangiorgio, E

    B. Sangiorgio, E. S. Bozin, C. D. Malliakas, M. Fechner, A. Simonov, M. G. Kanatzidis, S. J. L. Billinge, N. A. Spaldin, and T. Weber, Correlated local dipoles in PbTe, Phys. Rev. Mater. 2, 085402 (2018)

    2018

  88. [96]

    Rivera, F

    D. Rivera, F. P . Sabino, A. Ruzsinszky, J. P . Perdew, and G. M. Dalpian, Exchange field induced symmetry breaking in quantum hexaborides, arXiv: 2511.05738 (2025)

    2025

  89. [97]

    Hashimoto, N

    T. Hashimoto, N. Tsuzuki, A. Kishi, K. Takagi, K. Tsuda, M. Tanaka, K. Oikawa, T. Kamiyama, K. Yoshida, H. Tagawa, and M. Dokiya, Analysis of crystal structure and phase transition of LaCrO3 by various diffraction measurements, Solid State Ion. 132, 181 (2000)

    2000

  90. [98]

    Sawada, Y

    H. Sawada, Y. Morikawa, K. Terakura, and N. Hamada, Jahn-Teller distortion and magnetic structures in LaMnO3, Phys. Rev. B 56, 12154 (1997)

    1997

  91. [99]

    C. S. Naiman, R. Gilmore, B. DiBartolo, A. Linz, and R. Santoro, Interpretation of the magnetic properties of LaCoO3, J. Appl. Phys. 36, 1044 (1965). 47

    1965

  92. [100]

    J. W . Furness, Y . Zhang, C. Lane, I. G. Buda, B. Barbiellini, R. S. Markiewicz, A. Bansil, and J. Sun, An accurate first -principles treatment of doping -dependent electronic structure of high - temperature cuprate superconductors, Commun. Phys. 1, 11 (2018)

    2018

  93. [101]

    Kotliar and D

    G. Kotliar and D. Vollhardt, Strongly correlated materials: Insights from dynamical mean- field theory, Phys. Today 53 (2004)

    2004

  94. [102]

    Walsh and A

    A. Walsh and A. Zunger, Instilling defect tolerance in new compounds, Nat. Mater. 16, 964 (2017)

    2017

  95. [103]

    S. B. Zhang, S.-H. Wei, and A. Zunger, Stabilization of ternary compounds via ordered arrays of defect pairs, Phys. Rev. Lett. 78, 4059 (1997)

    1997

  96. [104]

    F. P . Sabino, J.-X. Xiong, X. Zhang, and A. Zunger, Strange defects in quantum materials, to be submitted (2026)

    2026

  97. [105]

    W . F. Espinosa-García and G. M. Dalpian, Influence of defects on antidoping behavior in SmNiO3, Phys. Rev. B 104, 205106 (2021)

    2021

  98. [106]

    Kotliar, S

    G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet, and C. A. Marianetti, Electronic structure calculations with dynamical mean -field theory, Rev. Mod. Phys. 78, 865 (2006)

    2006

  99. [107]

    Carta, A

    A. Carta, A. Panda, and C. Ederer, Importance of ligand on -site interactions for the description of Mott-insulators in DFT+DMFT, Phys. Rev. Res. 7, 013289 (2025)

    2025

  100. [108]

    Xiong, X

    J.-X. Xiong, X. Zhang, and A. Zunger, Role of long and short range order in opening the insulating gap in transition metal oxides, to be submitted (2026)

    2026

  101. [109]

    I. L. Vecchio, A. Perucchi, P . Di Pietro, O. Limaj, U. Schade, Y. Sun, M. Arai, K. Yamaura, and S. Lupi, Infrared evidence of a Slater metal-insulator transition in NaOsO3, Sci. Rep. 3, 2990 (2013)

    2013

  102. [110]

    J. P . Perdew, A. Savin, and K. Burke, Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory, Phys. Rev. A 51, 4531 (1995)

    1995

  103. [111]

    Fuchs, Y

    M. Fuchs, Y. -M. Niquet, X. Gonze, and K. Burke, Describing static correlation in bond dissociation by Kohn–Sham density functional theory, J. Chem. Phys. 122, 094116 (2005)

    2005

  104. [112]

    Gunnarsson and B

    O. Gunnarsson and B. I. Lundqvist, Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism, Phys. Rev. B 13, 4274 (1976)

    1976

  105. [113]

    Caruso, P

    F. Caruso, P . Rinke, X. Ren, M. Scheffler, and A. Rubio, Unified description of ground and excited states of finite systems: The self-consistent GW approach, Phys. Rev. B 86, 081102 (2012)

    2012

  106. [114]

    Q. Liu, G. M. Dalpian, and A. Zunger, Antidoping in insulators and semiconductors having intermediate bands with trapped carriers, Phys. Rev. Lett. 122, 106403 (2019)

    2019

  107. [115]

    O. I. Malyi and A. Zunger, Hole antidoping of oxides, Phys. Rev. B 101, 235202 (2020). 48

    2020

  108. [116]

    L.-D. Yuan, Z. Wang, J.-W . Luo, E. I. Rashba, and A. Zunger, Giant momentum-dependent spin splitting in centrosymmetric low-Z antiferromagnets, Phys. Rev. B 102, 014422 (2020)

    2020

  109. [117]

    Zhang, J.-X

    X. Zhang, J.-X. Xiong, L.-D. Yuan, and A. Zunger, Prototypes of nonrelativistic spin splitting and polarization in symmetry broken antiferromagnets, Phys. Rev. X 15, 031076 (2025)

    2025

Pith tools

Reviewed August 3, 2026 · model on record in the stance chip above.