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REVIEW 3 major objections 4 minor 53 references

Ab initio time-dependent GW approach for nonequilibrium exciton-phonon coupled dynamics across momentum space

T0 review · 3 major / 4 minor · reviewed 2026-08-01 · deepseek-v4-flash

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Pith's one-line read This paper claims that a first-principles density-matrix method can simulate coherent exciton-phonon dynamics across the full Brillouin zone in real time, and demonstrates a ~0.5 ps intervalley exciton transfer in monolayer WSe2.

desk verdict Genuinely new full-BZ real-time exciton-phonon method with a plausible WSe2 demonstration; quantitative claims are softer than the text suggests due to a fitted dephasing and a classical phonon bath. read the letter →

arxiv 2607.15411 v1 pith:44REDQI7 submitted 2026-07-16 cond-mat.mtrl-sci

Zhenfa Zheng , Benran Zhang , Jiawei Ruan , Chih-En Hsu , Zien Zhu , Supavit Pokawanvit , Felipe H. da Jornada , Hung-Chung Hsueh
show 5 more authors
Ting Cao Mauro Del Ben Yang-Hao Chan Steven G. Louie Zhenglu Li
This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords time-dependentGWexciton-phononcouplingintervalleydynamicstr-ARPESmonolayerWSe2densitymatrixnonequilibriumGreen'sfunctionfinite-momentumcoherence
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 introduces a first-principles method, TD-aGW-ph, that combines time-dependent adiabatic GW theory with electron-phonon coupling, allowing coherent exciton and phonon dynamics to be simulated in real time with full momentum resolution across the Brillouin zone. The authors use it to show that in monolayer WSe2, a pump-created bright K-valley exciton transfers to dark Q-valley excitons within roughly half a picosecond, mediated by thermal phonons. The calculated time-resolved photoemission intensities match published experiments, and the method attributes most of the bright-exciton dephasing to this intervalley transfer rather than to ad hoc dephasing parameters. If the approach holds, it gives a practical unified framework for simulating coupled electron-hole and electron-phonon nonequilibrium dynamics from first principles.

What carries the argument

The central object is the interacting single-particle density matrix rho(t) in the Bloch band basis, propagated by a Liouville-von Neumann equation with a GW-level Hamiltonian. The new ingredient is the inclusion of finite-momentum (q != 0) density-matrix elements rho_{mk+q,nk}(t), driven by electron-phonon coupling matrix elements g_{mn nu}(k,q) and by the time-dependent electron-hole interaction kernel delta V^{e-h}; phonons enter classically as oscillating potentials with random initial phases. This allows the full Brillouin zone to be described within a primitive unit cell.

What would settle it

Direct tr-ARPES measurement of monolayer WSe2 at low temperature (e.g., 10-20 K) tracking K- and Q-valley in-gap intensities: if the K-to-Q transfer takes longer than ~1 ps or the Q-valley signal fails to build up within 1 ps, the classical-phonon approximation underlying the claimed timescale would be contradicted. Alternatively, a quantum-kinetic calculation that accounts for phonon absorption/emission asymmetry at low T and yields a qualitatively different transfer time would fault the central claim.

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Extended reading notes

Core claim

The central claim is that coherent electron-hole (excitonic) and electron-phonon couplings can be incorporated into a real-time density-matrix equation of motion without needing supercells, by treating phonon perturbations in linear response and using Bloch states at equilibrium positions as the basis. This yields finite-momentum density-matrix elements that connect valleys (e.g., K to Q), and for monolayer WSe2 the resulting simulation shows a phonon-mediated direct-to-indirect exciton transition in about 0.5 ps, with in-gap photoemission intensity transferring from K to Q valleys. The paper further claims that most of the dephasing of the bright K exciton is due to this intervalley channel

Load-bearing premise

The phonons are treated as a classical, fixed-temperature bath with random initial phases, ignoring quantum phonon statistics and any back-reaction of electrons on the lattice; if those neglected effects are significant, the predicted 0.5 ps transfer time and spectral broadening could shift.

Editorial extensions

If this is right

  • If correct, TD-aGW-ph makes intervalley and finite-momentum exciton transfer directly simulable from first principles for a wide class of semiconductors, not just WSe2.
  • The method assigns most of the bright-exciton dephasing in WSe2 (over 80 percent in inverse-dephasing terms) to phonon-mediated K-to-Q transfer, reducing the need for fitted dephasing parameters in TD-aGW simulations.
  • The sub-100 fs oscillations seen in calculated valley intensities are predicted to be a single-trajectory coherent effect that would smooth out in ensemble-averaged experimental samples.
  • The classical-phonon treatment predicts a time-dependent spectral broadening from instantaneous level fluctuations, giving a testable line-shape signature beyond integrated intensities.

Reading between the lines

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

  • The same linear-response density-matrix formalism could be extended to heterostructures and moiré systems, where finite-momentum exciton transfer between layers is the central process.
  • Including phonon back-reaction (allowing the lattice to respond to the electronic excitation) would likely alter the long-time spectral line shape and could reveal self-trapping regimes; the paper leaves this as future work.
  • The classical-phonon replacement may be the main source of quantitative error at low temperature; a fully quantum treatment should suppress spurious phonon-absorption channels and could slow the predicted transfer timescale.
  • Because the computational cost scales as N_q^2 relative to TD-aGW, the method is most practical for materials with moderate phonon-momentum grids; exploratory calculations will need to benchmark grid convergence.
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Editorial analysis

A structured set of objections, weighed in public.

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

Referee Report

3 major / 4 minor

Summary. The paper introduces TD-aGW-ph, a first-principles method that generalizes the time-dependent adiabatic GW approach to include coherent electron-hole and electron-phonon couplings across the full Brillouin zone. The central equation of motion, Eq. (8), propagates the interacting one-particle density matrix in a Bloch basis with finite-momentum components, where the interaction matrix element Eq. (9) combines the e-h kernel with phonon-modulated couplings. Phonons are treated classically through the replacement in Eq. (10), with a fixed thermal bath and random initial phases, and electronic back-reaction on the phonons is neglected. The method is implemented in BerkeleyGW and applied to monolayer WSe2 in a tr-ARPES pump-probe geometry. The simulations show that a bright K-valley exciton transfers to dark Q-valley excitons within approximately 0.5 ps, producing a K-to-Q in-gap photoemission intensity transfer that is absent when phonons are removed. The paper claims this is the first ab initio real-time treatment of coherent exciton-phonon dynamics with full finite-momentum coupling.

Significance. If the central claims hold, this is a substantial methodological advance: it enables real-time first-principles simulation of coupled exciton-phonon dynamics with finite-momentum coherence, a capability previously inaccessible to GW-BSE-based approaches. The qualitative physics is compelling: the K-to-Q intervalley transfer emerges naturally in the TD-aGW-ph calculation and disappears in the clamped-nucleus TD-aGW limit, establishing that phonons are the essential driver. The implementation in a widely used code, the primitive-cell formulation, and the explicit attribution of most K-valley dephasing to intervalley exciton-phonon scattering are all valuable. However, the quantitative accuracy of the results is currently contingent on two approximations: the classical fixed-bath phonon treatment with a single random-phase trajectory, and the phenomenological dephasing time fitted to the same experiment used for validation. These approximations do not invalidate the qualitative mechanism, but they do limit the strength of the quantitative claims.

major comments (3)
  1. [Method, Eq. (10); Results, Fig. 3] The central quantitative predictions — the ~0.5 ps K-to-Q transfer timescale, the IK/IQ ratio in Fig. 3e, and the spectral widths dK, dQ in Fig. 3h — rest on replacing the phonon operators by a classical, fixed-temperature cosine with random phases, Eq. (10), and on a single realization of those phases. The manuscript itself concedes that this treatment 'does not distinguish the asymmetry between quantum absorption and emission processes' and 'may overestimate phonon-absorption channels... at low temperature.' Because the K-to-Q transfer rate is governed by the phonon absorption/emission balance, this caveat can bias the transfer timescale and the valley intensity ratio, not just the long-time line shape. The authors should (i) compare against a quantum Bose-Einstein-resolved treatment or a phonon back-reaction calculation to quantify the error, and (ii) provide at least a small ensemble
  2. [Results, Fig. 3b and text near 'Dephasing time'] The dephasing time tau_deph = 2.2 ps is fitted to the experimental decay of IK + IQ and then inserted into the simulated spectra that are compared with that same experiment. This makes the aggregate intensity decay agreement partly circular. The valley-resolved K-to-Q transfer and the IK/IQ ratio are not fitted and constitute the more informative signals, but the paper should (i) state explicitly that the total-intensity comparison is not an independent validation, (ii) show the sensitivity of IK(t), IQ(t), and IK/IQ to tau_deph (e.g., by varying tau_deph around 2.2 ps, or showing the no-dephasing curve alongside a larger dephasing), and (iii) where possible, determine tau_deph from a separate observable. The qualitative intervalley transfer claim does not depend on tau_deph, but the claim of 'excellent agreement with experiment' in the abstract and conclusion does.
  3. [Method, Eq. (11)] The linearization of the e-h interaction with respect to phonon displacements invokes the approximation ∂K_e-h/∂u = 0. This is a standard ansatz in exciton-phonon work, but here it is used for a nonequilibrium, finite-momentum transfer calculation in which phonon-induced changes in screening or in the e-h kernel could alter the relative energies and couplings of K- and Q-valley excitons. Because the method is advertised as first-principles and the quantitative transfer rate is sensitive to such details, the authors should provide a frozen-phonon test of this assumption — for example, recomputing the lowest K and Q exciton energies and e-h kernels at representative displaced geometries — to show that the neglected terms are numerically small. Currently this assumption is untested and is part of the quantitative claim.
minor comments (4)
  1. [Introduction and Fig. 3b caption] There is a typo 'tau_deth' in the text near the dephasing discussion; it should be 'tau_deph'. Also, 'e-hexcitations' should read 'e-h excitations'.
  2. [Method, Eq. (8)] The derivation of the central equation of motion and the explicit forms of M, the TDA truncation, and the tr-ARPES expression are relegated to the SI. The main text would benefit from a compact summary of the key derivation steps and equation numbers in the SI, since the formal structure is the paper's main contribution.
  3. [Results, Fig. 3b] The experimental data in Fig. 3b are normalized to the theoretical IK+IQ at 1000 fs. This normalization choice affects the apparent agreement in panels c–e. Please state the normalization protocol more prominently and, if possible, show an unnormalized or independently normalized comparison.
  4. [Results, 'We use the new TD-aGW-ph method...'] The pump-pulse description (1.85 eV, 50 fs cosine-squared envelope) should include the fluence or peak field amplitude and the polarization convention used in the simulation, as these affect the initial exciton density and therefore the subsequent dynamics.

Circularity Check

1 steps flagged · score 4.0 of 10

Partial circularity from the fitted dephasing time; the central K-to-Q transfer result is not fitted and retains independent support.

  1. fitted input called prediction [Results, Fig. 3b and Discussions (τ_deph fit)]
    "Here, as shown in Fig. 3b, we include a dephasing time constant of τ_deph = 2.2 ps, determined by fitting the decay of the experimentally measured intensity I_K + I_Q to an exponential function (see SI) [5]. Without dephasing, the calculated total excitation intensity remains essentially constant after the pump is turned off, dictated by the conservation of the total spectral weight."

    The exponential decay of the simulated total I_K + I_Q is imposed by a parameter fitted to the same experimental I_K + I_Q decay, and the experimental data are normalized to the theoretical decay curve at 1000 fs. Thus the aggregate-decay agreement in Fig. 3b is not an independent prediction. However, this single global exponential does not determine the valley-resolved K-to-Q transfer, the I_K/I_Q ratio, or the ~0.5 ps transfer timescale; those emerge from the phonon-coupled density-matrix dynamics and are not fixed by the fitted dephasing constant.

full rationale

The core TD-aGW-ph derivation is self-contained: Eq. (8) follows from the Liouville-von Neumann equation with e-h and e-ph couplings, using standard linear-response e-ph matrix elements from DFPT/GW perturbation theory, and the finite-momentum coherence ρ_KQ is an output of the dynamics rather than an input. The central claim—phonon-mediated K-to-Q exciton transfer within ~0.5 ps—is supported by the buildup of Q-valley intensity, the K-to-Q peak delay, and the control calculation without phonons (Fig. 2b), all of which are independent of the fitted dephasing parameter. The one genuine circular step is the phenomenological τ_deph = 2.2 ps: it is fit to the experimental decay of the total K+Q intensity and then used in the simulated spectra compared against that same experimental decay, forcing agreement of the aggregate decay envelope. This does not reduce the central valley-resolved result, so the overall circularity score is moderate rather than high. The paper itself flags the classical phonon treatment (Eq. 10) as potentially overestimating phonon absorption at low temperature, which is a robustness/correctness concern, not a circularity. No load-bearing self-citation or imported uniqueness theorem was found.

Assumptions & free parameters 2 free parameters · 7 assumptions · 0 invented entities

The method rests on a set of stated many-body approximations; the most consequential for quantitative accuracy are the classical phonon treatment and the fitted dephasing time. The central physics — finite-momentum coherence in the density matrix — follows from the EOM Eq. (8), but the quantitative comparison to experiment is softened by the fitted τ_deph and single-trajectory phonon phases.

free parameters (2)
  • Dephasing time τ_deph = 2.2 ps
    Fitted to the decay of the measured total intensity IK+IQ and used in the simulated spectra that are compared to the same experiment.
  • Random phonon initial phases φ_qν = not specified (random)
    Single-trajectory simulation uses random mode-dependent phases in Eq. (10); no ensemble averaging or seed provided.
assumptions (7)
  • domain assumption Born-Oppenheimer adiabatic ansatz: the field-unperturbed density matrix is constructed from instantaneous quasiparticle eigenstates (Eq. 3) and reduces to a time-independent diagonal form under TDA (Eq. 12).
    Introduced as 'an ansatz in the Born-Oppenheimer adiabatic limit' (Method). Underlies the definition of the field-unperturbed part subtracted in Eq. (11).
  • domain assumption Linear response in phonon displacements: only first-order perturbation of the GW Hamiltonian is retained (Eq. 4-6).
    The perturbation operator Δ is first order; the method is built on linear response of the density operator and Hamiltonian to phonon displacements.
  • ad hoc to paper The e-h interaction kernel is independent of phonon perturbations: ∂K_e-h/∂u = 0.
    Stated in Method after Eq. (11) as 'commonly adopted and appropriately justified'.
  • ad hoc to paper Classical treatment of phonons: ladder operators replaced by classical cosines with random initial phases (Eq. 10); phonons remain a fixed thermal bath with no electronic feedback.
    Stated in Method; the authors acknowledge it overestimates phonon absorption at low temperature.
  • domain assumption Tamm-Dancoff approximation: only resonant e-h transitions are kept, and e-ph coupling mixes only conduction with conduction and valence with valence.
    Stated in Method to reduce complexity and preserve TDA subspace for excitons.
  • domain assumption Static screening approximation for the GW self-energy variation (δΣ) and zero photon momentum (U_ext diagonal in k).
    δV_e-h contains Hartree and GW self-energy within static-screening; light field matrix elements approximated as diagonal in wavevectors.
  • domain assumption Background phonons at a fixed temperature (100 K) with Boson occupation n_qν; no feedback from electrons on phonon equations of motion.
    Assumed because focus is on ultrafast t ≤ 1 ps dynamics.

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Cite this review

Pith. "Pith review of Ab initio time-dependent GW approach for nonequilibrium exciton-phonon coupled dynamics across momentum space." pith.science (2026). https://pith.science/paper/44REDQI7

@misc{pith2026260715411,
  author       = {Pith},
  title        = {Pith review of: Ab initio time-dependent GW approach for nonequilibrium exciton-phonon coupled dynamics across momentum space},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/44REDQI7}},
  note         = {Machine review of arXiv:2607.15411}
}
read the original abstract

The dynamics of optical excitations in materials generally involves intertwined electron-hole (e-h) and electron-phonon (e-ph) interactions out of equilibrium. However, a full theoretical description of such nonequilibrium dynamics requires a systematic treatment of the coherent excitonic excitations and exciton-phonon interactions across the entire crystal momentum space in real time, which remains a major challenge and out of reach for first-principles approaches. Here, we present a new ab initio time-dependent adiabatic GW methodology that incorporates full finite-momentum e-h and e-ph couplings, enabling real-time simulations of the coherently coupled exciton-phonon dynamics. The excitonic excitations are naturally described by the equation of motion of the interacting single-particle density matrix, whereas their couplings to phonons are formulated within a linear-response framework, hence the simulations can be efficiently carried out within a primitive unit cell. We demonstrate the capabilities of this new approach by investigating the direct-to-indirect exciton transitions in monolayer WSe2 in a pump-probe setup of time-resolved and angle-resolved photoemission spectroscopy. Our results reveal that the phonon-mediated ultrafast intervalley dynamics of excitons of this system is within ~0.5 ps, manifested as in-gap photoemission intensity transfer from the K-valley to the Q-valley. This work establishes a comprehensive and practical nonequilibrium Green's function framework for accurately simulating nonequilibrium and coherent excitations involving coupled excitons and phonons from first principles.

Figures

Figures reproduced from arXiv: 2607.15411 by the authors.

Figure 1
Figure 1. FIG. 1. Characteristics of nonequilibrium exciton-phonon [PITH_FULL_IMAGE:figures/full_fig_p002_1.png] view at source ↗
Figure 2
Figure 2. FIG. 2. Theoretical simulated tr-ARPES spectra at 100 K with pump pulse given in Fig. [PITH_FULL_IMAGE:figures/full_fig_p004_2.png] view at source ↗
Figure 3
Figure 3. FIG. 3. Intervalley exciton transfer dynamics in monolayer WSe [PITH_FULL_IMAGE:figures/full_fig_p005_3.png] view at source ↗

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Reference graph

Works this paper leans on

53 extracted references · 1 canonical work pages

  1. [1]

    De La Torre, D

    A. De La Torre, D. M. Kennes, M. Claassen, S. Gerber, J. W. McIver, and M. A. Sentef, Colloquium: Nonther- mal pathways to ultrafast control in quantum materials, Reviews of Modern Physics93, 041002 (2021)

    2021

  2. [2]

    Thouin, D

    F. Thouin, D. A. Valverde-Ch´ avez, C. Quarti, D. Cortec- chia, I. Bargigia, D. Beljonne, A. Petrozza, C. Silva, and A. R. Srimath Kandada, Phonon coherences reveal the polaronic character of excitons in two-dimensional lead halide perovskites, Nature Materials18, 349 (2019)

    2019

  3. [3]

    G. D. Scholes, G. R. Fleming, L. X. Chen, A. Aspuru- Guzik, A. Buchleitner, D. F. Coker, G. S. Engel, R. Van Grondelle, A. Ishizaki, D. M. Jonas,et al., Using coherence to enhance function in chemical and biophysi- cal systems, Nature543, 647 (2017)

    2017

  4. [4]

    G. S. Engel, T. R. Calhoun, E. L. Read, T.-K. Ahn, T. Manˇ cal, Y.-C. Cheng, R. E. Blankenship, and G. R. Fleming, Evidence for wavelike energy transfer through quantum coherence in photosynthetic systems, Nature 446, 782 (2007)

    2007

  5. [5]

    Mad´ eo, M

    J. Mad´ eo, M. K. Man, C. Sahoo, M. Campbell, V. Pa- reek, E. L. Wong, A. Al-Mahboob, N. S. Chan, A. Kar- makar, B. M. K. Mariserla,et al., Directly visualizing the momentum-forbidden dark excitons and their dynam- ics in atomically thin semiconductors, Science370, 1199 (2020)

    2020

  6. [6]

    Attaccalite, M

    C. Attaccalite, M. Gr¨ uning, and A. Marini, Real-time ap- proach to the optical properties of solids and nanostruc- tures: Time-dependent Bethe-Salpeter equation, Physi- cal Review B84, 245110 (2011)

    2011

  7. [7]

    Sangalli, E

    D. Sangalli, E. Perfetto, G. Stefanucci, and A. Marini, An ab-initio approach to describe coherent and non-coherent exciton dynamics, The European Physical Journal B91, 171 (2018)

    2018

  8. [8]

    H.-Y. Chen, D. Sangalli, and M. Bernardi, Exciton- phonon interaction and relaxation times from first prin- ciples, Physical Review Letters125, 107401 (2020)

    2020

Show all 53 references
  1. [9]

    Antonius and S

    G. Antonius and S. G. Louie, Theory of exciton-phonon coupling, Physical Review B105, 085111 (2022)

    2022

  2. [10]

    Y.-H. Chan, D. Y. Qiu, F. H. da Jornada, and S. G. Louie, Giant exciton-enhanced shift currents and direct current conduction with subbandgap photo excitations produced by many-electron interactions, Proceedings of the National Academy of Sciences118, e1906938118 (2021)

    2021

  3. [11]

    Jiang, Q

    X. Jiang, Q. Zheng, Z. Lan, W. A. Saidi, X. Ren, and J. Zhao, Real-time GW-BSE investigations on spin-valley exciton dynamics in monolayer transition metal dichalco- genide, Science Advances7, eabf3759 (2021)

    2021

  4. [12]

    Perfetto, Y

    E. Perfetto, Y. Pavlyukh, and G. Stefanucci, Real-time GW: Toward an ab initio description of the ultrafast car- rier and exciton dynamics in two-dimensional materials, Physical Review Letters128, 016801 (2022)

    2022

  5. [13]

    H.-Y. Chen, D. Sangalli, and M. Bernardi, First- principles ultrafast exciton dynamics and time-domain spectroscopies: Dark-exciton mediated valley depolariza- tion in monolayer WSe 2, Physical Review Research4, 043203 (2022)

    2022

  6. [14]

    Stefanucci, R

    G. Stefanucci, R. Van Leeuwen, and E. Perfetto, In and out-of-equilibrium ab initio theory of electrons and phonons, Physical Review X13, 031026 (2023)

    2023

  7. [15]

    Zheng, Y

    Z. Zheng, Y. Shi, J.-J. Zhou, O. V. Prezhdo, Q. Zheng, and J. Zhao, Ab initio real-time quantum dynamics of charge carriers in momentum space, Nature Computa- tional Science3, 532 (2023)

    2023

  8. [16]

    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 WS 2-MoS2 heterostructure: a first- princ...

    2024

  9. [17]

    Z. Dai, C. Lian, J. Lafuente-Bartolome, and F. Giustino, Excitonic polarons and self-trapped excitons from first- 8 principles exciton-phonon couplings, Physical Review Letters132, 036902 (2024)

    2024

  10. [18]

    Y. Bai, Y. Wang, and S. Meng, Ab initio self-trapped excitons, Physical Review Letters133, 046903 (2024)

    2024

  11. [19]

    Stefanucci and E

    G. Stefanucci and E. Perfetto, Unified first-principles for- mula for time-resolved ARPES spectra of coherent and incoherent excitons beyond the dilute limit, Physical Re- view Letters137, 026402 (2026)

    2026

  12. [20]

    Hedin, New method for calculating the one-particle Green’s function with application to the electron-gas problem, Physical Review139, A796 (1965)

    L. Hedin, New method for calculating the one-particle Green’s function with application to the electron-gas problem, Physical Review139, A796 (1965)

    1965

  13. [21]

    Hedin and S

    L. Hedin and S. Lundqvist, Effects of electron-electron and electron-phonon interactions on the one-electron states of solids, Solid State Physics23, 1 (1970)

    1970

  14. [22]

    Strinati, Application of the green’s functions method to the study of the optical properties of semiconductors, La Rivista del Nuovo Cimento11, 1 (1988)

    G. Strinati, Application of the green’s functions method to the study of the optical properties of semiconductors, La Rivista del Nuovo Cimento11, 1 (1988)

    1988

  15. [23]

    M. S. Hybertsen and S. G. Louie, First-principles theory of quasiparticles: calculation of band gaps in semicon- ductors and insulators, Physical Review Letters55, 1418 (1985)

    1985

  16. [24]

    M. S. Hybertsen and S. G. Louie, Electron correlation in semiconductors and insulators: Band gaps and quasipar- ticle energies, Physical Review B34, 5390 (1986)

    1986

  17. [25]

    Onida, L

    G. Onida, L. Reining, and A. Rubio, Electronic exci- tations: density-functional versus many-body green’s- function approaches, Reviews of Modern Physics74, 601 (2002)

    2002

  18. [26]

    S. G. Louie, Y.-H. Chan, F. H. da Jornada, Z. Li, and D. Y. Qiu, Discovering and understanding materials through computation, Nature Materials20, 728 (2021)

    2021

  19. [27]

    Rohlfing and S

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

    1998

  20. [28]

    Albrecht, L

    S. Albrecht, L. Reining, R. Del Sole, and G. Onida, Ab initio calculation of excitonic effects in the optical spec- tra of semiconductors, Physical Review Letters80, 4510 (1998)

    1998

  21. [29]

    L. X. Benedict, E. L. Shirley, and R. B. Bohn, Opti- cal absorption of insulators and the electron-hole inter- action: An ab initio calculation, Physical Review Letters 80, 4514 (1998)

    1998

  22. [30]

    Rohlfing and S

    M. Rohlfing and S. G. Louie, Electron-hole excitations and optical spectra from first principles, Physical Review B62, 4927 (2000)

    2000

  23. [31]

    Rocca, D

    D. Rocca, D. Lu, and G. Galli, Ab initio calculations of optical absorption spectra: Solution of the bethe– salpeter equation within density matrix perturbation the- ory, The Journal of Chemical Physics133, 164109 (2010)

    2010

  24. [32]

    Y.-H. Chan, D. Y. Qiu, F. H. da Jornada, and S. G. Louie, Giant self-driven exciton-Floquet signatures in time-resolved photoemission spectroscopy of MoS 2 from time-dependent GW approach, Proceedings of the Na- tional Academy of Sciences120, e2301957120 (2023)

    2023

  25. [33]

    C. Hu, M. H. Naik, Y.-H. Chan, and S. G. Louie, Exci- tonic interactions and mechanism for ultrafast interlayer photoexcited response in van der waals heterostructures, Physical Review Letters131, 236904 (2023)

    2023

  26. [34]

    C. Hu, M. H. Naik, Y.-H. Chan, J. Ruan, and S. G. Louie, Light-induced shift current vortex crystals in moir´ e het- erobilayers, Proceedings of the National Academy of Sci- ences120, e2314775120 (2023)

    2023

  27. [35]

    Chang Lee, L

    V. Chang Lee, L. Yue, M. B. Gaarde, Y.-h. Chan, and D. Y. Qiu, Many-body enhancement of high-harmonic generation in monolayer MoS 2, Nature Communications 15, 6228 (2024)

    2024

  28. [36]

    Pareek, D

    V. Pareek, D. R. Bacon, X. Zhu, Y.-H. Chan, F. Bus- solotti, M. G. Menezes, N. S. Chan, J. P. Urquizo, K. Watanabe, T. Taniguchi,et al., Driving Floquet physics with excitonic fields, Nature Physics22, 209 (2026)

    2026

  29. [37]

    Giustino, Electron-phonon interactions from first prin- ciples, Reviews of Modern Physics89, 015003 (2017)

    F. Giustino, Electron-phonon interactions from first prin- ciples, Reviews of Modern Physics89, 015003 (2017)

    2017

  30. [38]

    Baroni, S

    S. Baroni, S. De Gironcoli, A. Dal Corso, and P. Gi- annozzi, Phonons and related crystal properties from density-functional perturbation theory, Reviews of Mod- ern Physics73, 515 (2001)

    2001

  31. [39]

    Zacharias and F

    M. Zacharias and F. Giustino, One-shot calculation of temperature-dependent optical spectra and phonon- induced band-gap renormalization, Physical Review B 94, 075125 (2016)

    2016

  32. [40]

    Stefanucci and E

    G. Stefanucci and E. Perfetto, Semiconductor electron- phonon equations: A rung above Boltzmann in the many- body ladder, SciPost Physics16, 073 (2024)

    2024

  33. [41]

    Y.-H. Chan, Z. Li, and S. G. Louie, Excitonic effects on infrared vibrational and raman spectroscopy from first principles, Physical Review B112, 024308 (2025)

    2025

  34. [42]

    Zhang, K

    X.-W. Zhang, K. Xie, E.-G. Wang, X.-Z. Li, and T. Cao, Phonon-mediated exciton relaxation in two-dimensional semiconductors: Selection rules and relaxation pathways, The Journal of Physical Chemistry Letters15, 7584 (2024)

    2024

  35. [43]

    D. Y. Qiu, T. Cao, and S. G. Louie, Nonanalyticity, valley quantum phases, and lightlike exciton dispersion in monolayer transition metal dichalcogenides: Theory and first-principles calculations, Physical Review Letters 115, 176801 (2015)

    2015

  36. [44]

    Z. Li, G. Antonius, M. Wu, F. H. Da Jornada, and S. G. Louie, Electron-phonon coupling from ab ini- tio linear-response theory within the GW method: Correlation-enhanced interactions and superconductivity in Ba 1−xKxBiO3, Physical Review Letters122, 186402 (2019)

    2019

  37. [45]

    Z. Li, G. Antonius, Y.-H. Chan, and S. G. Louie, Electron-phonon coupling from GW perturbation theory: Practical workflow combining berkeleygw, abinit, and epw, Computer Physics Communications295, 109003 (2024)

    2024

  38. [46]

    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

  39. [47]

    Del Ben, C

    M. Del Ben, C. Yang, Z. Li, F. H. da Jornada, S. G. Louie, and J. Deslippe, Accelerating large-scale excited-state GW calculations on leadership hpc systems, inSC20: International Conference for High Performance Comput- ing, Networking, Storage and Analysis(IEEE, 2020) pp. 1–11

    2020

  40. [48]

    Zhang, D

    B. Zhang, D. Weinberg, C.-E. Hsu, A. R. Altman, Y. Shi, J. B. White III, D. Vigil-Fowler, S. G. Louie, J. R. Deslippe, F. H. da Jornada,et al., Advancing quantum many-body GW calculations on exascale supercomputing platforms, inProceedings of the International Conference for H...

    2025

  41. [49]

    Xiao, G.-B

    D. Xiao, G.-B. Liu, W. Feng, X. Xu, and W. Yao, Cou- 9 pled spin and valley physics in monolayers of MoS 2 and other group-vi dichalcogenides, Physical Review Letters 108, 196802 (2012)

    2012

  42. [50]

    T. Cao, G. Wang, W. Han, H. Ye, C. Zhu, J. Shi, Q. Niu, P. Tan, E. Wang, B. Liu,et al., Valley-selective circular dichroism of monolayer molybdenum disulphide, Nature Communications3, 887 (2012)

    2012

  43. [51]

    K. Wu, M. Puppin, and A. Marini, Excitons in WSe 2 time-resolved ARPES: particle or oscillation?, arXiv preprint arXiv:2604.07200 10.48550/arXiv.2604.07200 (2026)

    2026 doi arXiv

  44. [52]

    Freericks, H

    J. Freericks, H. Krishnamurthy, and T. Pruschke, The- oretical description of time-resolved photoemission spec- troscopy: Application to pump-probe experiments, Phys- ical Review Letters102, 136401 (2009)

    2009

  45. [53]

    Stefanucci and R

    G. Stefanucci and R. Van Leeuwen,Nonequilibrium many-body theory of quantum systems: a modern intro- duction(Cambridge University Press, 2013)

    2013

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