Pith. sign in

REVIEW 5 major objections 6 minor 1 cited by

Theory of ab initio downfolding with arbitrary range electron-phonon coupling

T0 review · 5 major / 6 minor · reviewed 2026-08-09 · deepseek-v4-flash

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

Pith's one-line read This paper claims that phonon screening reduces on-site electron repulsion by 40% in MgO and 79% in GeTe, and makes the nearest-neighbor electron interaction in GeTe net attractive, consistent with its superconductivity.

desk verdict Genuine methodological advance in downfolding, but the GeTe attractive-interaction headline is not yet numerically robust — send to peer review. read the letter →

arxiv 2502.00103 v2 pith:WESVYCL4 submitted 2025-01-31 cond-mat.mtrl-sci cond-mat.str-el

Norm M. Tubman , Christopher J. N. Coveney , Chih-En Hsu , Andres Montoya-Castillo , Marina R. Filip , Jeffrey B. Neaton , Zhenglu Li , Vojtech Vlcek
show 1 more author
Antonios M. Alvertis
This is my paper · ORCID
classification cond-mat.mtrl-scicond-mat.str-el PACS 71.38.-k71.10.Fd74.20.-z
keywords abinitiodownfoldingelectron-phononcouplingFröhlichextendedHubbardmodelconstraineddensityfunctionalperturbationtheoryMgOGeTesuperconductivity
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

This paper aims to put phonon screening of electrons on equal footing with electronic screening in ab initio downfolding, the construction of a low-energy Hubbard-model Hamiltonian from first-principles electronic structure. The authors extend the standard framework, which screens the Coulomb interaction by electrons only, by adding the full phonon-mediated interaction, including long-range Fröhlich, piezoelectric, and short-range deformation-potential mechanisms. Applied to MgO and GeTe, they find that in the static limit phonons reduce the on-site electron repulsion by 40% and 79% respectively, and that in GeTe the nearest-neighbor electron interaction becomes net attractive at -0.053 eV, which they connect to the material's superconductivity. If the framework is right, phonon screening substantially changes the parameters of downfolded Hamiltonians and the phase diagrams derived from them.

What carries the argument

The carrying object is the phonon-mediated two-body interaction $U_{ph}$ in a Wannier basis, built from mixed Wannier-Bloch electron-phonon matrix elements and the phonon propagator $D(\omega)$, whose static limit is a purely attractive correction $-2\sum|g|^2/\omega$ to every Coulomb term. The essential structural move is the split of the electron-phonon vertex into a short-range part, computed with constrained DFPT and Wannier-Fourier interpolated on momentum grids only, and a long-range part from the first-principles generalized Fröhlich vertex; the closed-form long-range expression, derived via the identity linking the LO-TO splitting to the dipole tensor and dielectric matrix, is the paper's main new analytical result. A second identity, proven in the appendix, equates the static-limit phonon correction to the two-body term obtained from a Lang-Firsov transformation of a coupled electron-phonon Hubbard Hamiltonian, grounding the correction in polaron physics. The frequency-dependent version $U_{tot}(\omega)=U_{el}+U_{ph}(\omega)$ carries poles at the phonon frequencies, making the interaction retarded and even attractive at intermediate energies.

What would settle it

Recompute the downfolded interactions for MgO and GeTe with phonon and electronic screenings treated self-consistently beyond the additive form of Eqs. (11)-(12) and beyond the static limit, for example by including vertex corrections or a phonon-dressed polarizability in $W$, and reconcile the screening convention of the short-range (cDFPT) and long-range (full DFPT) pieces. If the reductions of 40% and 79% and the -0.053 eV nearest-neighbor attraction change substantially, the central claim fails. A complementary check: the paper's mechanism predicts that GeTe superconductivity is driven by a net attractive nearest-neighbor channel, so comparing the superconducting transition temperature, isotope shift, and doping dependence of hole-doped GeTe with the predictions of an extended Hubbard model with $V \approx -0.053$ eV would support or rule out the explanation.

Watch

Extended reading notes

Core claim

The central claim is that the phonon contribution to the screened Coulomb interaction, $W_{ph}(\mathbf{r},\mathbf{r}',\omega)=\sum_{\mathbf{q}\nu}D_{\mathbf{q}\nu}(\omega)g_{\mathbf{q}\nu}(\mathbf{r})g^*_{\mathbf{q}\nu}(\mathbf{r}')$, must be added to the electronic screening $W_{el}$ and evaluated in a maximally localized Wannier basis, giving phonon-renormalized Hubbard interactions at any range. In the static limit the on-site correction is an attraction $U_{ph}=-2\sum_{\mathbf{q}\nu}|g_{ii\mathbf{q}\nu}(0)|^2/\omega_{\mathbf{q}\nu}$, and the long-range part, derived here from the first-principles generalized Fröhlich vertex, is expressed in closed form using Born effective charges, the dielectric tensor, and LO-TO splittings. With the short-range part computed by constrained DFPT and the long-range part by the new formula, the numbers are: for MgO, the on-site repulsion drops from 6.826 eV to 4.106 eV, a 39.8% reduction, and the nearest-neighbor repulsion is screened by 1.025 eV, 98% of it from long-range coupling; for GeTe, the on-site repulsion drops from 1.102 eV to 0.229 eV, a 79% reduction, and the in-plane nearest-neighbor interaction of the top valence band becomes net attractive at -0.053 eV, from the combined Fröhlich, deformation-potential, and piezoelectric mechanisms. The paper also shows that the static correction is exactly what a Lang-Firsov polaron transformation produces, and that the frequency-dependent interaction becomes attractive at intermediate energies; it argues the attractive nearest-neighbor channel is consistent with superconductivity in doped GeTe.

Load-bearing premise

Everything quantitative rests on phonon screening being a single exchange of one virtual phonon that simply adds to the electronic screening, evaluated in the static limit; if vertex corrections, multi-phonon processes, the mutual screening of the two channels, or the differing treatment of short-range versus long-range parts are significant, the 40% and 79% reductions and the -0.053 eV attraction shift.

Editorial extensions

If this is right

  • Downfolded Hamiltonians for polar materials built with electronic screening only will systematically overestimate the on-site repulsion $U$, by roughly 40% in MgO and 79% in GeTe, changing the correlated physics inferred from them.
  • The nearest-neighbor electron interaction in GeTe's valence bands becomes net attractive, -0.053 eV, providing a concrete microscopic ingredient for superconductivity in this material.
  • Short-range and long-range phonon mechanisms play different roles in different materials: long-range coupling dominates MgO's nearest-neighbor screening (98%), while short-range deformation-potential and piezoelectric coupling drive GeTe's attraction, so neither contribution can be neglected.
  • Because the phonon correction is frequency-dependent and becomes attractive at intermediate energies, downfolded model solutions that treat $U$ as a static constant may miss dynamical physics relevant at low doping.
  • The framework requires interpolation only on the phonon momentum grid, so it can be added to existing downfolding pipelines without new electronic-structure machinery.

Reading between the lines

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

  • If this is right, previously published downfolded parameters for polar semiconductors, oxides, and piezoelectrics computed without phonon screening are likely overestimating electron repulsion; re-deriving those model Hamiltonians with the full phonon-mediated interaction would be a direct test of the framework across many materials.
  • The paper's limiting-case analysis implies a design rule the authors do not state: since a single Fröhlich LO-phonon channel can at most cancel the repulsion, materials with strong short-range deformation-potential or piezoelectric coupling (large Born charges, mixed ionic-covalent bonding) are the ones where phonons can flip interactions attractive, a searchable criterion for phonon-driven superc
  • The Lang-Firsov equivalence makes the static correction robust, but the frequency-dependent attraction shown in the paper points to a testable dynamical extension: whether retarded interactions at finite doping actually drive pairing in a non-static treatment of the downfolded model.
  • The companion study on SrTiO3, referenced but not developed here, suggests the mechanism may generalize across polar semiconductors, implying that other doped polar compounds with large Born charges deserve the same analysis.
Share X Bluesky LinkedIn Reddit HN

Editorial analysis

A structured set of objections, weighed in public.

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

Referee Report

5 major / 6 minor

Summary. The paper proposes a theory of ab initio downfolding that includes both short-range and long-range electron-phonon coupling in the effective electron-electron interaction of a low-energy subspace. Starting from the standard expression for the phonon-mediated screened Coulomb interaction (Eq. 11), the authors derive the phonon correction to the extended Hubbard parameters in a Wannier basis (Eq. 15), separate short-range and long-range contributions, and obtain a closed-form long-range term (Eq. 21) under a localized-Wannier approximation. They show that the static limit of their expression matches the Lang-Firsov polaron transformation result. The method is applied to MgO and GeTe, reporting that phonons reduce the static on-site repulsion by about 40% in MgO and 79% in GeTe, and that the nearest-neighbor interaction in GeTe becomes attractive (-0.053 eV), which the authors connect to superconductivity.

Significance. If the quantitative claims hold, the framework closes an important gap in ab initio downfolding by treating Fröohlich, piezoelectric, and deformation-potential mechanisms on equal footing, and it is directly compatible with existing cRPA/cDFPT and Wannier-based codes. The analytic derivation is careful, and the static limit reproducing the Lang-Firsov result is a valuable consistency check. The reported large phonon renormalizations of effective interactions would have broad consequences for strongly correlated polar materials. However, the central GeTe prediction rests on a small cancellation of numbers whose numerical and approximate inputs are not yet sufficiently controlled, so the quantitative conclusions require further scrutiny before the results can be regarded as established.

major comments (5)
  1. [VII.B, Table V] The GeTe 'short-range' term V_ph,st,S is computed directly from cDFPT matrix elements on the bare 12×12×12 q-grid. The paper states in Section VII.B that the long-range quadrupole terms are explicitly included in this short-range part because no interpolation is performed. The same reasoning applies to the dipole (Fröhlich) term, which is therefore also included in the bare-grid sum. The analytical long-range term V_ph,st,L from Eq. (21) is then added on top, which appears to double-count the Fröhlich contribution. The authors must state clearly whether the Fröhlich vertex was subtracted from the GeTe matrix elements before computing U_ph,S; if it was not, the total V_ph,st,tot = -0.171 eV and the resulting nearest-neighbor total of -0.053 eV are incorrect.
  2. [VI, VII.B, Table V] Even if the double-counting issue is resolved, the GeTe nearest-neighbor total is a small difference of the order 0.05 eV (0.118 - 0.128 - 0.043), while the short-range contribution -0.128 eV is computed on a bare 12×12×12 grid with no convergence test and no Wannier interpolation, unlike the MgO calculation which was interpolated to a 20×20×20 grid. A convergence study with respect to the q-grid is required, and an estimate of the error in each contribution should be provided, before the sign of the nearest-neighbor interaction can be considered robust.
  3. [III, Appendix B, Eq. (21)] Eq. (21) replaces the exact matrix elements ⟨ϕ_iR|e^{iq·r}|ϕ_iR⟩⟨ϕ_jR'|e^{-iq·r'}|ϕ_jR'⟩ by the phase factor e^{iq·(R-R')}. This is justified only when the Wannier functions are highly localized on the scale of 1/q and when R and R' are well separated. For GeTe, the Wannier functions have strong p-orbital character and are not centered on the atoms (Section VII.B), and the nearest-neighbor distance is the shortest length in the sum. The resulting error in V_ph,st,L = -0.043 eV is comparable to the total -0.053 eV, so this uncontrolled approximation can change the sign of the prediction. The authors should compute the long-range term using the full matrix-element expression of Eq. (B9) or quantify the error of the localized-Wannier approximation for the specific systems studied.
  4. [V, Tables III and V] The short-range electron-phonon part is computed with constrained DFPT (cDFPT), while the long-range vertex of Eq. (20) uses unconstrained DFPT Born effective charges and the dielectric tensor, and the phonon frequencies in Eq. (21) are stated to come from cDFPT. The paper does not discuss the consistency of mixing cDFPT and DFPT quantities in the long-range term, nor does it address the fact that the Lyddane-Sachs-Teller relation used in Appendix B holds for the unconstrained quantities. For MgO, the long-range nearest-neighbor correction V_ph,st,L = -1.005 eV dominates the phonon-induced off-site renormalization, so this inconsistency is quantitatively important. The authors should justify this choice or test its sensitivity.
  5. [VII.A, abstract] The on-site reductions (40% for MgO, 79% for GeTe) include only the short-range phonon contribution; the long-range on-site correction is stated to be ill-defined (Section VII.A). The abstract and introduction state that 'phonons reduce the on-site repulsion' without this caveat. Since the long-range Fröhlich mechanism is a major source of phonon screening in these polar materials, the paper should explicitly state that the on-site numbers exclude the long-range contribution and should discuss the potential magnitude of the omitted term.
minor comments (6)
  1. [Table I] The GeTe row in Table I lists 'Halite, Rock Salt' as the structure for a trigonal system (R3m), which appears to be a mistake; GeTe is not rock-salt.
  2. [Fig. 8 caption] The caption of Fig. 8 refers to a 20×20×20 q-grid for the average phonon frequencies, but Section VI states that GeTe uses a 12×12×12 grid; the caption should be corrected.
  3. [Eq. (21), Eq. (B13)] The exponential in Eq. (21) and Eq. (B13) is typeset as e^{iq·(R−R)′} with a misplaced prime; it should be e^{iq·(R−R′)}.
  4. [Appendix B, Eq. (B9)] In Eq. (B9) the denominator q·ϵ∞·q is not typeset clearly; the equation appears to lack a division slash between (ω²_LO,ν − ω²_TO,ν) and qαϵ∞αβqβ.
  5. [Eq. (21)] The sum over ν in Eq. (21) runs over all phonon branches, but ω_LO,ν and ω_TO,ν are only defined for longitudinal optical modes; the sum should be restricted to LO branches or the notation clarified.
  6. [abstract, Section VIII] The phrase 'consistent with superconductivity' is an interpretation of a static attractive nearest-neighbor interaction; the paper computes no superconducting gap or Tc, so the wording in the abstract and conclusions is somewhat stronger than the evidence presented.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: the phonon-renormalized interactions are direct sums of independent first-principles cRPA and (c)DFPT quantities.

full rationale

The paper's quantitative claims are evaluations of independently computed first-principles inputs, not outputs of fitted parameters or of the authors' prior results. The electronic repulsion U_el and V_el are obtained from cRPA (Eqs. 4 and 9), and the phonon corrections U_ph are obtained from the standard lowest-order phonon-screened interaction W_ph (Eq. 11) with electron-phonon vertices and phonon frequencies from (c)DFPT and DFPT-based long-range models (Eqs. 15, 17, 18, 20, 21). No target interaction is used to set any parameter. The static on-site reductions (40% for MgO, 79% for GeTe) and the GeTe nearest-neighbor total (0.118 - 0.128 - 0.043 = -0.053 eV in Table V) are arithmetic combinations of these independently computed contributions. The superconductivity remark is explicitly interpretive ('consistent with superconductivity in this material'), not a fitted consequence. Section IV and Appendix C show consistency with the standard Lang-Firsov polaron transformation, which is an independent cross-check rather than an input. Self-citations appear only as context (Ref. 40 companion paper on SrTiO3; Ref. 54 on exciton-phonon coupling) and are not load-bearing for the MgO/GeTe results. Approximations such as the localized-Wannier phase factor in Eq. 21, the 12x12x12 short-range grid for GeTe, and the static limit are accuracy/convergence concerns; they do not make the derivation circular.

Assumptions & free parameters 0 free parameters · 6 assumptions · 0 invented entities

No fitted free parameters appear: all inputs are DFT, cDFPT, and cRPA outputs. The derivation depends on the perturbative and long-wavelength assumptions listed above. The paper introduces no new particles, forces, or invented entities.

assumptions (6)
  • domain assumption Lowest-order phonon screening: W_ph = sum_{q,nu} D_{q,nu}(omega) g_{q,nu}(r) g*_{q,nu}(r')
    Entry point for phonons into the screened Coulomb interaction, Eq. (11); neglects vertex corrections and multi-phonon diagrams.
  • domain assumption Additivity of electronic and phonon screening: W = W_el + W_ph
    Eq. (12); no cross terms between electronic and phonon screening channels are included.
  • domain assumption Static limit omega = 0 is used for the headline U_ph and V_ph values
    Eqs. (17) and (23); the central 40% and 79% reductions and the GeTe -0.053 eV nearest-neighbor interaction are static-limit results, with frequency dependence shown separately.
  • domain assumption Long-wavelength approximations for the Frohlich vertex: q+G to q, e^{iq*tau_kappa} to 1, and q=0 phonon eigenvectors
    Eq. (20) and Appendix B; standard for Frohlich coupling, but quantitatively load-bearing for the long-range contribution.
  • domain assumption Localized Wannier approximation: expectation value of e^{iq(r-r')} is replaced by e^{iq(R-R')}
    Used to reach Eq. (21); accurate for localized Wannier functions, as stated in Appendix B.
  • domain assumption cDFPT removes double counting for short-range electron-phonon coupling
    The paper adopts cDFPT from Ref. [31] for the short-range part; this is an external methodological assumption about how to avoid double counting with the cRPA electronic screening.

how reviews work

0 comments
Cite this review

Pith. "Pith review of Theory of ab initio downfolding with arbitrary range electron-phonon coupling." pith.science (2026). https://pith.science/paper/WESVYCL4

@misc{pith2026250200103,
  author       = {Pith},
  title        = {Pith review of: Theory of ab initio downfolding with arbitrary range electron-phonon coupling},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/WESVYCL4}},
  note         = {Machine review of arXiv:2502.00103}
}
read the original abstract

Ab initio downfolding describes the electronic structure of materials within a low-energy subspace, often around the Fermi level. Typically starting from mean-field calculations, this framework allows for the calculation of one- and two-electron interactions, and the parametrization of a many-body Hamiltonian representing the active space of interest. The subsequent solution of such Hamiltonians can provide insights into the physics of strongly-correlated materials. While phonons can substantially screen electron-electron interactions, electron-phonon coupling has been commonly ignored within ab initio downfolding, and when considered this is done only for short-range interactions. Here we propose a theory of ab initio downfolding that accounts for all mechanisms of electron-phonon coupling on equal footing, regardless of the range of the interactions. Our practical computational implementation is readily compatible with current downfolding approaches. We apply our approach to polar materials MgO and GeTe, and we reveal the importance of both short-range and long-range electron-phonon coupling in determining the magnitude of electron-electron interactions. Our results show that in the static limit, phonons reduce the on-site repulsion between electrons by 40% for MgO, and by 79% for GeTe. Our framework also predicts that overall attractive nearest-neighbor interactions arise between electrons in GeTe, consistent with superconductivity in this material.

Figures

Figures reproduced from arXiv: 2502.00103 by the authors.

Figure 1
Figure 1. FIG. 1. Structures of MgO (panel [PITH_FULL_IMAGE:figures/full_fig_p007_1.png] view at source ↗
Figure 3
Figure 3. FIG. 3. Frequency-dependence of the total on-site Hubbard [PITH_FULL_IMAGE:figures/full_fig_p009_3.png] view at source ↗
Figure 2
Figure 2. FIG. 2. Electronic band structure (panel [PITH_FULL_IMAGE:figures/full_fig_p009_2.png] view at source ↗
Figures from the paper (6 more)
Figure 4
Figure 4. Figure 4: FIG. 4. Contributions of individual phonon modes to the [PITH_FULL_IMAGE:figures/full_fig_p010_4.png]
Figure 5
Figure 5. Figure 5: FIG. 5. Dependence of the short-range phonon-induced cor [PITH_FULL_IMAGE:figures/full_fig_p010_5.png]
Figure 7
Figure 7. Figure 7: FIG. 7. Spatial decay of the static phonon-induced electron [PITH_FULL_IMAGE:figures/full_fig_p011_7.png]
Figure 6
Figure 6. Figure 6: FIG. 6. Electronic band structure (panel [PITH_FULL_IMAGE:figures/full_fig_p011_6.png]
Figure 9
Figure 9. Figure 9: FIG. 9. Contributions of individual phonon modes to the [PITH_FULL_IMAGE:figures/full_fig_p012_9.png]
Figure 10
Figure 10. Figure 10: FIG. 10. Dependence of the short-range phonon-induced cor [PITH_FULL_IMAGE:figures/full_fig_p013_10.png]

Discussion (0). Continue with ORCID to comment.

Forward citations

Cited by 1 Pith paper

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

  1. Nonequilibrium Green Functions Simulations for Large Correlated Systems

    cond-mat.str-el 2026-06 unverdicted novelty 7.0 of 10

    δNEGF reformulates NEGF using quantum fluctuations of field operators to represent correlations, enabling stable linear-time simulations of GW and T-matrix dynamics up to 10^4 basis states.

Reference graph

Works this paper leans on

85 extracted references · 66 canonical work pages · cited by 1 Pith paper

  1. [1]

    nearest-neighbor

    of the MgO valence bands within the active space, where we have used the expression of eq. (4). We also re- port the nearest-neighbor (band-averaged) Coulomb re- pulsion V el = 1 3 P i U el iRiR′(ω = 0), with the lattice vec- tors R, R′ indicating nearest-neighbor positions in this case. Here “nearest-neighbor” refers to the distance be- tween Wannier fun...

  2. [2]

    Optical Absorption Study by Ab initio Downfolding Approach: Application to GaAs

    K. Nakamura, Y. Yoshimoto, R. Arita, S. Tsuneyuki, and M. Imada, Optical absorption study by ab initio downfolding approach: Application to GaAs, Physical Review B - Condensed Matter and Materials Physics 77, 1 (2008), arXiv:0710.4371

    work page Pith review arXiv 2008

  3. [3]

    Ab initio Low-Dimensional Physics Opened Up by Dimensional Downfolding: Application to LaFeAsO

    K. Nakamura, Y. Yoshimoto, Y. Nohara, and M. Imada, Ab initio low-dimensional physics opened up by dimen- sional downfolding: Application to LaFeAsO, Journal of the Physical Society of Japan 79, 12 (2010), 1007.4429

    work page Pith review arXiv 2010

  4. [4]

    Ab initio downfolding study of the iron-based ladder superconductor BaFe$_2$S$_3$

    R. Arita, H. Ikeda, S. Sakai, and M. T. Suzuki, Ab initio downfolding study of the iron-based ladder superconduc- tor BaFe2S3, Physical Review B - Condensed Matter and Materials Physics 92, 1 (2015), 1507.05715

    work page Pith review arXiv 2015

  5. [5]

    From real materials to model Hamiltonians with density matrix downfolding

    H. Zheng, H. J. Changlani, K. T. Williams, B. Buse- meyer, and L. K. Wagner, From real materials to model Hamiltonians with density matrix downfolding, Frontiers in Physics 6, 1 (2018), 1712.00477

    work page Pith review arXiv 2018

  6. [6]

    H. Q. Pham, M. R. Hermes, and L. Gagliardi, Periodic Electronic Structure Calculations with the Density Ma- trix Embedding Theory, Journal of Chemical Theory and Computation 16, 130 (2020)

    2020

  7. [7]

    N. P. Bauman and K. Kowalski, Coupled Cluster Down- folding Theory: towards universal many-body algorithms for dimensionality reduction of composite quantum sys- tems in chemistry and materials science, Materials The- ory 6, 17 (2022)

    2022

  8. [8]

    L. P. Weisburn, M. Cho, M. Bensberg, O. R. Meitei, M. Reiher, and T. V. Voorhis, Multiscale embed- ding for quantum computing (2024), arXiv:2409.06813 [physics.chem-ph]

    arXiv 2024

Show all 85 references
  1. [9]

    Aryasetiawan, M

    F. Aryasetiawan, M. Imada, A. Georges, G. Kotliar, S. Biermann, and A. I. Lichtenstein, Frequency- dependent local interactions and low-energy effective models from electronic structure calculations, Phys. Rev. B 70, 195104 (2004)

    2004

  2. [10]

    Muechler, D

    L. Muechler, D. I. Badrtdinov, A. Hampel, J. Cano, M. R¨ osner, and C. E. Dreyer, Quantum embedding meth- ods for correlated excited states of point defects: Case studies and challenges, Phys. Rev. B 105, 235104 (2022)

    2022

  3. [11]

    Chang, E

    Y. Chang, E. G. van Loon, B. Eskridge, B. Busemeyer, M. A. Morales, C. E. Dreyer, A. J. Millis, S. Zhang, T. O. Wehling, L. K. Wagner, and M. R¨ osner, Down- folding from ab initio to interacting model Hamiltoni- ans: comprehensive analysis and benchmarking of the 19 DFT+cRPA ...

    2024

  4. [12]

    Yoshimi, T

    K. Yoshimi, T. Tsumuraya, and T. Misawa, Ab ini- tio derivation and exact diagonalization analysis of low-energy effective Hamiltonians for β- X[Pd(dmit)2]2, Physical Review Research 3, 1 (2021), 2109.10542

    2021 arXiv

  5. [13]

    Botzung and P

    T. Botzung and P. Nataf, Exact Diagonalization of SU (N) Fermi-Hubbard Models, Physical Review Letters 132, 153001 (2024)

    2024

  6. [14]

    F. Ma, W. Purwanto, S. Zhang, and H. Krakauer, Quan- tum monte carlo calculations in solids with downfolded hamiltonians, Physical Review Letters 114, 1 (2015), arXiv:1412.0322

    2015 arXiv

  7. [15]

    Yoshida, N

    Y. Yoshida, N. Takemori, and W. Mizukami, Ab initio extended Hubbard model of short polyenes for efficient quantum computing, The Journal of Chemical Physics 161, 084303 (2024)

    2024

  8. [16]

    A. M. Alvertis, A. Khan, and N. M. Tubman, Ground states of strongly-correlated materials on quan- tum computers using ab initio downfolding (2024), arXiv:2409.12237 [quant-ph]

    2024 arXiv

  9. [17]

    Hirayama, T

    M. Hirayama, T. Misawa, T. Ohgoe, Y. Yamaji, and M. Imada, Effective Hamiltonian for cuprate supercon- ductors derived from multiscale ab initio scheme with level renormalization, Physical Review B 99, 1 (2019), 1901.00763

    2019 arXiv

  10. [18]

    Ohgoe, M

    T. Ohgoe, M. Hirayama, T. Misawa, K. Ido, Y. Yamaji, and M. Imada, Ab initio study of superconductivity and inhomogeneity in a Hg-based cuprate superconductor, Physical Review B 101, 1 (2020), arXiv:1902.00122

    2020 arXiv

  11. [19]

    E. Been, W. S. Lee, H. Y. Hwang, Y. Cui, J. Zaanen, T. Devereaux, B. Moritz, and C. Jia, Electronic Structure Trends across the Rare-Earth Series in Superconducting Infinite-Layer Nickelates, Physical Review X 11, 11050 (2021), arXiv:2002.12300

    2021 arXiv

  12. [20]

    M. T. Schmid, J. B. Mor´ ee, R. Kaneko, Y. Yamaji, and M. Imada, Superconductivity Studied by Solving Ab Initio Low-Energy Effective Hamiltonians for Car- rier Doped CaCuO 2, Bi 2Sr2CuO6, Bi 2Sr2CaCu2O8, and HgBa2CuO4, Physical Review X 13, 1 (2023)

    2023

  13. [21]

    Mazza, M

    G. Mazza, M. R¨ osner, L. Windg¨ atter, S. Latini, H. H¨ ubener, A. J. Millis, A. Rubio, and A. Georges, Nature of Symmetry Breaking at the Excitonic Insula- tor Transition: Ta 2NiSe5, Phys. Rev. Lett. 124, 197601 (2020)

    2020

  14. [22]

    Yoshimi, T

    K. Yoshimi, T. Misawa, T. Tsumuraya, and H. Seo, Com- prehensive Ab Initio Investigation of the Phase Diagram of Quasi-One-Dimensional Molecular Solids, Physical Re- view Letters 131, 36401 (2023)

    2023

  15. [23]

    Schobert, J

    A. Schobert, J. Berges, E. G. van Loon, M. A. Sen- tef, S. Brener, M. Rossi, and T. O. Wehling, Ab ini- tio electron-lattice downfolding: Potential energy land- scapes, anharmonicity, and molecular dynamics in charge density wave materials, SciPost Physics 16, 1 (2024), arXiv:...

    2024 arXiv

  16. [24]

    Giustino, S

    F. Giustino, S. G. Louie, and M. L. Cohen, Electron- phonon renormalization of the direct band gap of dia- mond, Phys. Rev. Lett. 105, 265501 (2010)

    2010

  17. [25]

    Antonius, S

    G. Antonius, S. Ponc´ e, P. Boulanger, M. Cˆ ot´ e, and X. Gonze, Many-body effects on the zero-point renor- malization of the band structure, Phys. Rev. Lett. 112, 215501 (2014)

    2014

  18. [26]

    Monserrat, E

    B. Monserrat, E. A. Engel, and R. J. Needs, Giant electron-phonon interactions in molecular crystals and the importance of nonquadratic coupling, Phys. Rev. B 92, 140302 (2015)

    2015

  19. [27]

    Marini, Ab initio finite-temperature excitons, Physical Review Letters 101, 1 (2008), 0712.3365

    A. Marini, Ab initio finite-temperature excitons, Physical Review Letters 101, 1 (2008), 0712.3365

    2008 arXiv

  20. [28]

    A. M. Alvertis, R. Pandya, L. A. Muscarella, N. Sawhney, M. Nguyen, B. Ehrler, A. Rao, R. H. Friend, A. W. Chin, and B. Monserrat, Impact of exciton delocalization on exciton-vibration interactions in organic semiconductors, Phys. Rev. B 102, 081122 (2020)

    2020

  21. [29]

    T. A. Huang, M. Zacharias, D. K. Lewis, F. Giustino, and S. Sharifzadeh, Exciton-Phonon Interactions in Mono- layer Germanium Selenide from First Principles, The Journal of Physical Chemistry Letters 12, 3802 (2021)

    2021

  22. [30]

    M. F. Bishop and A. W. Overhauser, Phonon-mediated electron-electron interaction in real space, Phys. Rev. B 23, 3627 (1981)

    1981

  23. [31]

    Tse and S

    W.-K. Tse and S. Das Sarma, Phonon-induced many- body renormalization of the electronic properties of graphene, Phys. Rev. Lett. 99, 236802 (2007)

    2007

  24. [32]

    Nomura and R

    Y. Nomura and R. Arita, Ab initio downfolding for electron-phonon-coupled systems: Constrained density- functional perturbation theory, Physical Review B - Condensed Matter and Materials Physics 92, 1 (2015), arXiv:1509.01138

    2015 arXiv

  25. [33]

    Giovannetti, M

    G. Giovannetti, M. Casula, P. Werner, F. Mauri, and M. Capone, Downfolding electron-phonon Hamiltonians from ab initio calculations: Application to K 3 picene, Phys. Rev. B 90, 115435 (2014)

    2014

  26. [34]

    E. G. C. P. van Loon, J. Berges, and T. O. Wehling, Downfolding approaches to electron-ion cou- pling: Constrained density-functional perturbation the- ory for molecules, Phys. Rev. B 103, 205103 (2021)

    2021

  27. [35]

    Schobert, J

    A. Schobert, J. Berges, E. G. C. P. van Loon, M. A. Sentef, S. Brener, M. Rossi, and T. O. Wehling, Ab ini- tio electron-lattice downfolding: Potential energy land- scapes, anharmonicity, and molecular dynamics in charge density wave materials, SciPost Phys. 16, 046 (2024)

    2024

  28. [36]

    Berges, N

    J. Berges, N. Girotto, T. Wehling, N. Marzari, and S. Ponc´ e, Phonon self-energy corrections: To screen, or not to screen, Phys. Rev. X 13, 041009 (2023)

    2023

  29. [37]

    C. Yue, Y. Nomura, K. Prassides, and P. Werner, Insta- bility of the P a3 fulleride Cs 3C60 at ambient pressure and superconducting state of the fcc phase, Phys. Rev. B 108, L220508 (2023)

    2023

  30. [38]

    Verdi and F

    C. Verdi and F. Giustino, Fr¨ ohlich electron-phonon ver- tex from first principles, Physical Review Letters 115, 1 (2015), 1510.06373

    2015 arXiv

  31. [39]

    W. H. Sio, C. Verdi, S. Ponc´ e, and F. Giustino, Ab initio theory of polarons: Formalism and applications, Phys. Rev. B 99, 235139 (2019)

    2019

  32. [40]

    Marzari, A

    N. Marzari, A. A. Mostofi, J. R. Yates, I. Souza, and D. Vanderbilt, Maximally localized wannier functions: Theory and applications, Rev. Mod. Phys. 84, 1419 (2012)

    2012

  33. [41]

    N. M. Tubman, C. J. N. Coveney, C.-E. Hsu, A. Montoya- Castillo, M. R. Filip, J. B. Neaton, Z. Li, V. Vlcek, and A. M. Alvertis, Phonon-mediated electron attrac- tion in SrTiO 3 via the generalized Fr¨ ohlich and defor- mation potential mechanisms (2025), arXiv:2501.17230 [con...

    2025 arXiv

  34. [42]

    J. F. Schooley, W. R. Hosler, and M. L. Cohen, Super- conductivity in Semiconducting SrTiO3, Phys. Rev. Lett. 12, 474 (1964)

    1964

  35. [43]

    M. N. Gastiasoro, J. Ruhman, and R. M. Fernandes, 20 Superconductivity in dilute SrTiO 3: A review, An- nals of Physics 417, 10.1016/j.aop.2020.168107 (2020), arXiv:1912.01509

    2020

  36. [44]

    Romanova, G

    M. Romanova, G. Weng, A. Apelian, and V. Vlˇ cek, Dy- namical downfolding for localized quantum states, npj Computational Materials 9, 10.1038/s41524-023-01078-5 (2023)

    2023 doi

  37. [45]

    Strinati, Application of the Green’s functions method to the study of the optical properties of semiconductors, La Rivista Del Nuovo Cimento Series 3 11, 1 (1988)

    G. Strinati, Application of the Green’s functions method to the study of the optical properties of semiconductors, La Rivista Del Nuovo Cimento Series 3 11, 1 (1988)

    1988

  38. [46]

    Rohlfing and S

    M. Rohlfing and S. G. Louie, Electron-hole excitations in semiconductors and insulators, Physical Review Letters 81, 2312 (1998)

    1998

  39. [47]

    Rohlfing and S

    M. Rohlfing and S. G. Louie, Electron-hole excitations and optical spectra from first principles, Physical Review B - Condensed Matter and Materials Physics 62, 4927 (2000), 0406203v3 [arXiv:cond-mat]

    2000

  40. [48]

    Deslippe, G

    J. Deslippe, G. Samsonidze, D. A. Strubbe, M. Jain, M. L. Cohen, and S. G. Louie, BerkeleyGW: A mas- sively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures, Computer Physics Communications183, 1269 (2012...

    2012 arXiv

  41. [49]

    Canestraight, Z

    A. Canestraight, Z. Huang, and V. Vlcek, Renormaliza- tion of states and quasiparticles in many-body downfold- ing (2024), arXiv:2411.13725 [physics.comp-ph]

    2024 arXiv

  42. [50]

    C. J. C. Scott and G. H. Booth, Rigorous screened in- teractions for realistic correlated electron systems, Phys. Rev. Lett. 132, 076401 (2024)

    2024

  43. [51]

    Baym, Field-theoretic approach to the prop- erties of the solid state, Annals of Physics 14, 10.1006/aphy.2000.6009 (1961)

    G. Baym, Field-theoretic approach to the prop- erties of the solid state, Annals of Physics 14, 10.1006/aphy.2000.6009 (1961)

    1961

  44. [52]

    Hedin, New Method for Calculating the One-Particle Green’s Function with Application to the Electron-Gas Problem, Physical Review 139, 796 (1965)

    L. Hedin, New Method for Calculating the One-Particle Green’s Function with Application to the Electron-Gas Problem, Physical Review 139, 796 (1965)

    1965

  45. [53]

    Giustino, Electron-phonon interactions from first prin- ciples, Reviews of Modern Physics 89, 1 (2017)

    F. Giustino, Electron-phonon interactions from first prin- ciples, Reviews of Modern Physics 89, 1 (2017)

    2017

  46. [54]

    G. D. Mahan, Many-Particle Physics , Physics of Solids and Liquids (Springer, 2013)

    2013

  47. [55]

    A. M. Alvertis, J. B. Haber, Z. Li, C. J. N. Coveney, S. G. Louie, M. R. Filip, and J. B. Neaton, Phonon screening and dissociation of excitons at finite temperatures from first principles, Proceedings of the National Academy of Sciences 121, e2403434121 (2024)

    2024

  48. [56]

    Giustino, M

    F. Giustino, M. L. Cohen, and S. G. Louie, Electron- phonon interaction using Wannier functions, Physical Re- view B - Condensed Matter and Materials Physics 76, 1 (2007)

    2007

  49. [57]

    H. P. H. Fr¨ ohlich and S. Zienau, Xx. properties of slow electrons in polar materials, The Lon- don, Edinburgh, and Dublin Philosophical Mag- azine and Journal of Science 41, 221 (1950), https://doi.org/10.1080/14786445008521794

    1950 doi

  50. [58]

    W. H. Sio and F. Giustino, Unified ab initio description of fr¨ ohlich electron-phonon interactions in two-dimensional and three-dimensional materials, Phys. Rev. B 105, 115414 (2022)

    2022

  51. [59]

    Hannewald, V

    K. Hannewald, V. M. Stojanovi´ c, J. M. T. Schellekens, P. A. Bobbert, G. Kresse, and J. Hafner, Theory of po- laron bandwidth narrowing in organic molecular crystals, Phys. Rev. B 69, 075211 (2004)

    2004

  52. [60]

    E. V. n. Bostr¨ om, P. Helmer, P. Werner, and C. Verdozzi, Electron-electron versus electron-phonon interactions in lattice models: Screening effects described by a density functional theory approach, Phys. Rev. Res. 1, 013017 (2019)

    2019

  53. [61]

    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, Commentary: The materials project: A materials genome approach to accelerating materials innovation, APL Materials 1, 10.1063/1.4812323 (2013)

    2013 doi

  54. [62]

    Shaltaf, E

    R. Shaltaf, E. Durgun, J.-Y. Raty, P. Ghosez, and X. Gonze, Dynamical, dielectric, and elastic properties of GeTe investigated with first-principles density functional theory, Phys. Rev. B 78, 205203 (2008)

    2008

  55. [63]

    Y.-h. Chan, M. H. Naik, J. B. Haber, J. B. Neaton, S. G. Louie, D. Y. Qiu, and F. H. da Jornada, Exciton–Phonon Coupling Induces a New Pathway for Ultrafast Intralayer-to-Interlayer Exciton Transition and Interlayer Charge Transfer in WS2–MoS2 Heterostructure: A First- Princip...

    2024 doi

  56. [64]

    Brown-Altvater, G

    F. Brown-Altvater, G. Antonius, T. Rangel, M. Gi- antomassi, C. Draxl, X. Gonze, S. G. Louie, and J. B. Neaton, Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naph- thalene, Phys. Rev. B 101, 165102 (2020)

    2020

  57. [65]

    Giannozzi, S

    P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococ- cioni, I. Dabo, A. Dal Corso, S. Fabris, G. Fratesi, S. de Gironcoli, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. ...

    2009

  58. [66]

    Pizzi, V

    G. Pizzi, V. Vitale, R. Arita, S. Bl¨ ugel, F. Freimuth, G. G´ eranton, M. Gibertini, D. Gresch, C. Johnson, T. Koretsune, J. Ibanez-Azpiroz, H. Lee, J. M. Lihm, D. Marchand, A. Marrazzo, Y. Mokrousov, J. I. Mustafa, Y. Nohara, Y. Nomura, L. Paulatto, S. Ponc´ e, T. Pon- weise...

    2020

  59. [67]

    H. Lee, S. Ponc´ e, K. Bushick, S. Hajinazar, J. Lafuente- Bartolome, J. Leveillee, C. Lian, J.-M. Lihm, F. Macheda, H. Mori, H. Paudyal, W. H. Sio, S. Tiwari, M. Zacharias, X. Zhang, N. Bonini, E. Kioupakis, E. R. Margine, and F. Giustino, Electron–phonon physics from first p...

    2023

  60. [68]

    Nakamura, Y

    K. Nakamura, Y. Yoshimoto, Y. Nomura, T. Tadano, M. Kawamura, T. Kosugi, K. Yoshimi, T. Misawa, and Y. Motoyama, RESPACK: An ab initio tool for derivation of effective low-energy model of material, Computer Physics Communications 261, 107781 (2021), arXiv:2001.02351

    2021 arXiv

  61. [69]

    Monserrat, Correlation effects on electron-phonon coupling in semiconductors: Many-body theory along thermal lines, Phys

    B. Monserrat, Correlation effects on electron-phonon coupling in semiconductors: Many-body theory along thermal lines, Phys. Rev. B 93, 100301 (2016)

    2016

  62. [70]

    P. B. Allen and M. L. Cohen, Carrier-concentration- dependent superconductivity in SnTe and GeTe, Phys. Rev. 177, 704 (1969). 21

    1969

  63. [71]

    Kriener, M

    M. Kriener, M. Sakano, M. Kamitani, M. S. Bahramy, R. Yukawa, K. Horiba, H. Kumigashira, K. Ishizaka, Y. Tokura, and Y. Taguchi, Evolution of Electronic States and Emergence of Superconductivity in the Po- lar Semiconductor GeTe by Doping Valence-Skipping In- dium, Phys. Rev. ...

    2020

  64. [72]

    Momma and F

    K. Momma and F. Izumi, VESTA3 for three-dimensional visualization of crystal, volumetric and morphology data, Journal of Applied Crystallography 44, 1272 (2011)

    2011

  65. [73]

    D. R. Hamann, Optimized norm-conserving Vanderbilt pseudopotentials, Physical Review B - Condensed Matter and Materials Physics 88, 1 (2013), 1306.4707

    2013 arXiv

  66. [74]

    M. J. van Setten, M. Giantomassi, E. Bousquet, M. J. Verstraete, D. R. Hamann, X. Gonze, and G. M. Rig- nanese, The PSEUDODOJO: Training and grading a 85 element optimized norm-conserving pseudopotential ta- ble, Computer Physics Communications 226, 39 (2018), arXiv:1710.10138

    2018 arXiv

  67. [75]

    J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized Gradient Approximation Made Simple, Physical Review Letters 77, 3865 (1996)

    1996

  68. [76]

    Vogl, Microscopic theory of electron-phonon interac- tion in insulators or semiconductors, Phys

    P. Vogl, Microscopic theory of electron-phonon interac- tion in insulators or semiconductors, Phys. Rev. B 13, 694 (1976)

    1976

  69. [77]

    Chernikov, V

    A. Chernikov, V. Bornwasser, M. Koch, S. Chatter- jee, C. N. B¨ ottge, T. Feldtmann, M. Kira, S. W. Koch, T. Wassner, S. Lautenschl¨ ager, B. K. Meyer, and M. Eickhoff, Phonon-assisted luminescence of polar semiconductors: Fr¨ ohlich coupling versus deformation- potential scat...

    2012

  70. [78]

    M. L. Cohen and S. G. Louie, Fundamentals of Con- densed Matter Physics (Cambridge University Press, 2016)

    2016

  71. [79]

    T. J. H. Hele, B. Monserrat, and A. M. Alvertis, Sys- tematic improvement of molecular excited state calcula- tions by inclusion of nuclear quantum motion: A mode- resolved picture and the effect of molecular size, The Journal of Chemical Physics 154, 244109 (2021)

    2021

  72. [80]

    Park, J.-J

    J. Park, J.-J. Zhou, V. A. Jhalani, C. E. Dreyer, and M. Bernardi, Long-range quadrupole electron-phonon in- teraction from first principles, Phys. Rev. B 102, 125203 (2020)

    2020

  73. [81]

    Z. Chen, Y. Wang, S. N. Rebec, T. Jia, M. Hashimoto, D. Lu, B. Moritz, R. G. Moore, T. P. Devereaux, and Z.- X. Shen, Anomalously strong near-neighbor attraction in doped 1d cuprate chains, Science 373, 1235 (2021)

    2021

  74. [82]

    Jiang, Enhancing d-wave superconductivity with nearest-neighbor attraction in the extended Hubbard model, Phys

    M. Jiang, Enhancing d-wave superconductivity with nearest-neighbor attraction in the extended Hubbard model, Phys. Rev. B 105, 024510 (2022)

    2022

  75. [83]

    C. Peng, Y. Wang, J. Wen, Y. S. Lee, T. P. Dev- ereaux, and H.-C. Jiang, Enhanced superconductivity by near-neighbor attraction in the doped extended Hubbard model, Phys. Rev. B 107, L201102 (2023)

    2023

  76. [84]

    W.-C. Chen, Y. Wang, and C.-C. Chen, Superconducting phases of the square-lattice extended Hubbard model, Phys. Rev. B 108, 064514 (2023)

    2023

  77. [85]

    Gonze and C

    X. Gonze and C. Lee, Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation the- ory, Phys. Rev. B 55, 10355 (1997)

    1997

Pith tools

Reviewed August 9, 2026 · model on record in the stance chip above.