Pith. sign in

REVIEW 2 major objections 3 minor 1 cited by

Many-Body Second Order Green's Function Theory for Ab Initio Molecular Quantum Electrodynamics

T0 review · 2 major / 3 minor · reviewed 2026-06-25 · grok-4.3

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

Pith's one-line read Two Green's function methods extended with bosonic transformations accurately compute energies of molecules in optical cavities.

desk verdict The paper introduces CS-GF2 and LF-GF2 by pairing second-order GF2 with coherent-state and Lang-Firsov bosonic transformations, but the abstract gives no numbers or systematic checks on strong-coupling limits. read the letter →

arxiv 2606.26076 v1 pith:NHBS4BVG submitted 2026-06-24 quant-ph cond-mat.str-el

Amirhosein Amini , Jaime Cerda , Leopoldo Mejía , Arkajit Mandal This is my paper · ORCID
classification quant-phcond-mat.str-el
keywords quantumelectrodynamicsGreen'sfunctionsmolecularlight-mattercouplingopticalcavitypotentialenergysurfacesgroundstateenergies
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 develops CS-GF2 and LF-GF2 by extending second-order many-body Green's function theory to electron-boson coupled systems using coherent-state and Lang-Firsov ansatze. These are applied to calculate ground-state energies for several molecular systems inside an optical cavity, including potential energy surfaces of H2 and LiH, tautomerization barriers, van der Waals forces, and torsional surfaces. If correct, this offers a practical computational route for strongly coupled light-matter chemistry that avoids the cost of full configuration interaction or exact diagonalization.

What carries the argument

The CS-GF2 and LF-GF2 methods, formed by applying coherent-state and Lang-Firsov bosonic ansatze to the second-order Green's function theory for systems with electron-boson interactions.

What would settle it

Computing the same energies with a higher-order diagrammatic expansion or exact diagonalization for one of the benchmark systems like the ethylene torsional surface and finding significant deviations would falsify the accuracy claim.

Watch

Extended reading notes

Core claim

By combining the second-order GF2 electronic method with coherent-state (CS) and Lang-Firsov (LF) transformations for the bosonic vacuum, the resulting CS-GF2 and LF-GF2 approaches yield highly accurate ground-state energies for benchmark molecular systems in optical cavities, with LF-GF2 providing only modest further gains.

Load-bearing premise

The chosen coherent-state and Lang-Firsov ansatze, when paired with second-order GF2, capture the dominant light-matter correlation effects for the ground states of the tested molecular systems.

Editorial extensions

If this is right

  • The methods reproduce potential energy surfaces of H2 and LiH inside cavities with high accuracy.
  • They correctly predict the keto-enol tautomerization energy barrier under strong coupling.
  • Van der Waals interactions between two H2 molecules are well described.
  • The torsional potential energy surface of ethylene is accurately captured.

Reading between the lines

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

  • These approaches may scale better than exact methods for larger molecules in cavities.
  • They could be used to explore cavity-induced changes in chemical reactivity without full quantum treatment of all degrees of freedom.
  • Extensions to time-dependent or excited-state properties might follow from the same framework.
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, simulated authors' rebuttal, and a circularity audit.

Referee Report

2 major / 3 minor

Summary. The paper extends second-order many-body Green's function theory (GF2) to ab initio molecular quantum electrodynamics by combining it with coherent-state (CS) and Lang-Firsov (LF) bosonic transformations, yielding the CS-GF2 and LF-GF2 methods. These are benchmarked on ground-state energies for H2 and LiH potential energy surfaces, keto-enol tautomerization, van der Waals interactions between two H2 molecules, and the ethylene (C2H4) torsional surface inside an optical cavity, with the claim that both methods deliver highly accurate results and LF-GF2 offers only modest further improvement.

Significance. If the accuracy claims hold under broader testing, the work would provide a computationally tractable route to polaritonic molecular energies that avoids exact diagonalization while building on established GF2 and bosonic transformations. The parameter-free character of the approach and coverage of chemically relevant processes (PES, barriers, vdW, torsion) are strengths that could make the methods useful for larger cavity-embedded systems.

major comments (2)
  1. [Benchmark results section] The central claim that the CS and LF ansatze combined with second-order GF2 already capture the dominant light-matter correlations (abstract and benchmark results) is load-bearing for applicability to the 'strongly coupled' regime, yet no systematic scan of increasing cavity coupling strength (while holding molecular parameters fixed) is reported to test where the second-order truncation breaks down.
  2. [Abstract] The abstract asserts 'highly accurate energies' for all listed benchmarks but supplies no quantitative error metrics, comparison tables, or reference-method details, leaving the accuracy claim without numerical support in the summary of results.
minor comments (3)
  1. [Abstract] 'keto-eneol' in the abstract is a typographical error and should read 'keto-enol'.
  2. [Abstract] 'van-der Waals' should be written without the hyphen as 'van der Waals'.
  3. [Figures] Figures showing potential energy surfaces would be clearer if they overlaid reference data or included error metrics for direct visual assessment of the claimed accuracy.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for their careful reading and constructive comments. We address each major comment below.

read point-by-point responses

  1. Referee: [Benchmark results section] The central claim that the CS and LF ansatze combined with second-order GF2 already capture the dominant light-matter correlations (abstract and benchmark results) is load-bearing for applicability to the 'strongly coupled' regime, yet no systematic scan of increasing cavity coupling strength (while holding molecular parameters fixed) is reported to test where the second-order truncation breaks down.

    Authors: We agree that a systematic scan of cavity coupling strength (with molecular parameters fixed) would provide stronger evidence for the regime of applicability. In the revised manuscript we will add such a scan for the H2 molecule, reporting ground-state energies from CS-GF2 and LF-GF2 versus increasing coupling strength and comparing to reference values to delineate where the second-order truncation remains reliable. revision: yes

  2. Referee: [Abstract] The abstract asserts 'highly accurate energies' for all listed benchmarks but supplies no quantitative error metrics, comparison tables, or reference-method details, leaving the accuracy claim without numerical support in the summary of results.

    Authors: The abstract is a concise overview; the quantitative error metrics, tables, and reference-method details appear in the main text. To address the concern we will revise the abstract to include a short statement on typical accuracy (e.g., errors of a few meV relative to exact or high-level references) while remaining within length limits. revision: yes

Circularity Check

0 steps flagged · score 0.0 of 10

No circularity: standard extension of GF2 via established bosonic ansatze

full rationale

The derivation applies the coherent-state and Lang-Firsov transformations (standard, externally established ansatze) to the light-matter Hamiltonian and then performs the usual second-order GF2 diagrammatic expansion on the transformed system. No equation reduces to its own input by construction, no fitted parameter is relabeled as a prediction, and no load-bearing uniqueness theorem or ansatz is imported solely via self-citation. The reported accuracies are benchmark comparisons, not part of the formal derivation chain. The method is therefore self-contained.

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

Abstract provides no information on free parameters, axioms, or invented entities; full text required for assessment.

how reviews work

0 comments
Cite this review

Pith. "Pith review of Many-Body Second Order Green's Function Theory for Ab Initio Molecular Quantum Electrodynamics." pith.science (2026). https://pith.science/paper/NHBS4BVG

@misc{pith2026260626076,
  author       = {Pith},
  title        = {Pith review of: Many-Body Second Order Green's Function Theory for Ab Initio Molecular Quantum Electrodynamics},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/NHBS4BVG}},
  note         = {Machine review of arXiv:2606.26076}
}
abstract

In this work, we develop two many-body quantum electrodynamic methods to calculate the ground-state energies of strongly coupled light-matter molecular systems. Specifically, we extend the second-order many-body Green's function theory (GF2) for electronic systems to incorporate electron-boson couplings. We employ two ans\"atze to treat the bosonic part of the system, namely the coherent-state (CS) and Lang-Firsov (LF) transformed vacuum state. These are combined with the GF2 method to construct two new approaches, which we refer to as CS-GF2 and LF-GF2. We benchmark CS- and LF-GF2 by studying various molecular systems inside an optical cavity. We investigate $\mathrm{H}_2$ and $\mathrm{LiH}$ potential energy surfaces, keto-eneol tautomerization energy barrier, van-der Waals interactions between two $\mathrm{H_2}$ molecules and the torsional potential energy surface of the ethylene molecule, $\mathrm{C_2H_4}$. Both methods provide highly accurate energies, with only modest additional improvement observed in LF-GF2.

Figures

Figures reproduced from arXiv: 2606.26076 by the authors.

Figure 1
Figure 1. FIG. 1. Self-energy diagrams included in the GF2 approximation, where wavy lines denote two-electron interaction lines and solid directed [PITH_FULL_IMAGE:figures/full_fig_p004_1.png] view at source ↗
Figure 2
Figure 2. FIG. 2 [PITH_FULL_IMAGE:figures/full_fig_p005_2.png] view at source ↗
Figure 3
Figure 3. FIG. 3. Diagrammatic representation of the electron-boson self [PITH_FULL_IMAGE:figures/full_fig_p006_3.png] view at source ↗
Figures from the paper (4 more)
Figure 4
Figure 4. Figure 4: shows the near-equilibrium region of the dissocia￾tion curve of the LiH molecule inside an optical cavity with frequency 𝜔𝑐 = 2.99 eV and light-matter coupling strength 𝜂 = 0.05. In [PITH_FULL_IMAGE:figures/full_fig_p008_4.png]
Figure 5
Figure 5. Figure 5: FIG. 5 [PITH_FULL_IMAGE:figures/full_fig_p009_5.png]
Figure 6
Figure 6. Figure 6: FIG. 6 [PITH_FULL_IMAGE:figures/full_fig_p010_6.png]
Figure 7
Figure 7. Figure 7: FIG. 7 [PITH_FULL_IMAGE:figures/full_fig_p011_7.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. Multiconfigurational Mixed Quantum-Classical Approach for Correlated Many-Body Dynamics

    quant-ph 2026-07 conditional novelty 6.0 of 10

    Multiconfigurational mixed quantum-classical dynamics captures multi-exciton spatial correlations that mean-field Ehrenfest misses, while a mean-field path approximation recovers early-time correlations efficiently.

Reference graph

Works this paper leans on

144 extracted references · 1 canonical work pages · cited by 1 Pith paper

  1. [1]

    GivenFand𝚺(𝑖𝜔 𝑛), buildG(𝑖𝜔 𝑛)from Dyson’s equa- tion (18) and transform to imaginary time to obtain G(𝜏)

  2. [2]

    (13), adjusting the chemical potential𝜇to enforce the electron-number con- straint Tr[PS]=𝑁 𝑒

    Update the density matrix from Eq. (13), adjusting the chemical potential𝜇to enforce the electron-number con- straint Tr[PS]=𝑁 𝑒

  3. [3]

    Rebuild the Fock matrix from Eq. (14)

  4. [4]

    hGcqnkS+Z40Mmr/FIHx3Pd2AoQw=

    Compute the self-energy in imaginary time from Eq. (19) and transform back to frequency domain to obtain𝚺(𝑖𝜔 𝑛). The computational cost is dominated by the self-energy con- struction in Eq. (19), which scales asO (𝑁𝜏 𝑁5)for𝑁AO basis functions and𝑁 𝜏 imaginary-time grid points. Importantly, when the GF2 self-energy is evaluated once (first iteration cycle)...

  5. [5]

    Start from a converged QED mean-field solution, defin- ing ˜F, ˜𝐸, and an initial ˜Gwith ˜𝚺=0

  6. [6]

    Given ˜G, construct the electronic GF2 self-energy𝚺 𝑒𝑒 from Eq. (19)

  7. [7]

    (29) and (30) and update𝐷from the bosonic Dyson equation Eq

    Given ˜G, construct the bosonic polarizationΠfrom Eqs. (29) and (30) and update𝐷from the bosonic Dyson equation Eq. (26)

  8. [8]

    (27) and (28)

    Given ˜Gand𝐷, construct the electron-boson self-energy 𝚺𝑒𝑏 from Eqs. (27) and (28)

Show all 144 references
  1. [9]

    (31) and update ˜Gfrom the electronic Dyson equation Eq

    Form ˜𝚺=𝚺 𝑒𝑒 +𝚺 𝑒𝑏 from Eq. (31) and update ˜Gfrom the electronic Dyson equation Eq. (32)

  2. [10]

    (13) and, if required, the QED-dressed Fock matrix and chemical potential

    Update the density matrix from Eq. (13) and, if required, the QED-dressed Fock matrix and chemical potential

  3. [11]

    Iterate until convergence of the total energy Eq. (33). (d) Wavefunction Ansatz To use the QED-GF2 method, we need to have a mean-field Fock matrix, and consequently, a mean-field electron-boson wavefunction ansatz. The straightforward choice for such a wavefunction is |Ψe-b⟩=...

  4. [12]

    (1), 𝐸=⟨Ψ CS| ˆ𝐻|Ψ CS⟩ =⟨Ψ e-b| ˆ𝑈† CS ˆ𝐻 ˆ𝑈CS | {z } ˆ𝐻CS |Ψe-b⟩ =⟨Ψ e-b| ˆ𝐻CS|Ψe-b⟩

    CS-GF2 Coherent-state transformation applies a real coherent origin shift,𝜉, to the harmonic oscillators by applying the following unitary transformation ˆ𝑈CS =𝑒 −𝜉(𝑏−𝑏 † ) , 𝜉∈R,(35) which displaces the bosons ˆ𝑈† CS 𝑏 ˆ𝑈CS =𝑏+𝜉.(36) Therefore, the interacting electron-boson ...

  5. [13]

    WskSeOJZy0/4RDcQQS5Lssjpkto=

    LF-GF2 Instead of just applying the CS transformation which results in one variational parameter, one can perform theLang-Firsov (LF) transformation [115] with variational parameters𝜆 𝑖 [73] defined as ˆ𝑈LF =exp ∑︁ 𝑖 𝜆𝑖𝑎† 𝑖 𝑎𝑖 𝑏−𝑏 † ! .(43) So we can write an LF-transformed Ha...

  6. [14]

    Polariton panorama.Nanopho- tonics, 10(1):549–577, 2020

    Dmitri N Basov, Ana Asenjo-Garcia, P James Schuck, Xi- aoyang Zhu, and Angel Rubio. Polariton panorama.Nanopho- tonics, 10(1):549–577, 2020

    2020

  7. [15]

    The road to- wards polaritonic devices.Nature materials, 15(10):1061– 1073, 2016

    Daniele Sanvitto and St ´ephane K ´ena-Cohen. The road to- wards polaritonic devices.Nature materials, 15(10):1061– 1073, 2016

    2016

  8. [16]

    Molecular polaritons for chem- istry, photonics and quantum technologies.Chemical Reviews, 124(5):2512–2552, 03 2024

    Bo Xiang and Wei Xiong. Molecular polaritons for chem- istry, photonics and quantum technologies.Chemical Reviews, 124(5):2512–2552, 03 2024

    2024

  9. [17]

    Ebbe- sen

    Kalaivanan Nagarajan, Anoop Thomas, and Thomas W. Ebbe- sen. Chemistry under vibrational strong coupling.Journal of the American Chemical Society, 143:16877–16889, 10 2021

    2021

  10. [18]

    Molecular polaritons for chem- istry, photonics and quantum technologies.Chemical Reviews, 124:2512–2552, 3 2024

    Bo Xiang and Wei Xiong. Molecular polaritons for chem- istry, photonics and quantum technologies.Chemical Reviews, 124:2512–2552, 3 2024

    2024

  11. [19]

    Castel- lanos, Jaime G ´omez Rivas, Timur O

    Rahul Bhuyan, J¨ urgen Mony, Oleg Kotov, Gabriel W. Castel- lanos, Jaime G ´omez Rivas, Timur O. Shegai, and Karl B¨orjesson. The rise and current status of polaritonic photo- chemistry and photophysics.Chemical Reviews, 123:10877– 10919, 9 2023

    2023

  12. [20]

    Li, Bingyu Cui, Joseph E

    Tao E. Li, Bingyu Cui, Joseph E. Subotnik, and Abraham Nitzan. Molecular polaritonics: Chemical dynamics under strong light-matter coupling.Annual Review of Physical Chem- istry, 73:43–71, 4 2022

    2022

  13. [21]

    Ribeiro, Luis A

    Raphael F. Ribeiro, Luis A. Mart ´ınez-Mart´ınez, Matthew Du, Jorge Campos-Gonzalez-Angulo, and Joel Yuen-Zhou. Polari- ton chemistry: controlling molecular dynamics with optical cavities.Chemical Science, 9:6325–6339, 8 2018

    2018

  14. [22]

    Cavity-modified nonequi- librium fermi’s golden rule rate coefficients from cavity-free inputs.Journal of Chemical Physics, 163:244116, 12 2025

    Pouya Khazaei and Eitan Geva. Cavity-modified nonequi- librium fermi’s golden rule rate coefficients from cavity-free inputs.Journal of Chemical Physics, 163:244116, 12 2025

    2025

  15. [23]

    Cavity-modulated proton transfer reactions

    Fabijan Pavoˇsevi´c, Sharon Hammes-Schiffer, Angel Rubio, and Johannes Flick. Cavity-modulated proton transfer reactions. Journal of the American Chemical Society, 144(11):4995– 5002, 03 2022

    2022

  16. [24]

    Vibra- tional weak and strong coupling modify a chemical reaction via cavity-mediated radiative energy transfer.Nature Chemistry, 17(3):439–447, 2025

    Zachary T Brawley, Sindhana Pannir-Sivajothi, Ju Eun Yim, Yong Rui Poh, Joel Yuen-Zhou, and Matthew Sheldon. Vibra- tional weak and strong coupling modify a chemical reaction via cavity-mediated radiative energy transfer.Nature Chemistry, 17(3):439–447, 2025

    2025

  17. [25]

    Sub- otnik, and Abraham Nitzan

    Zeyu Zhou, Hsing Ta Chen, Maxim Sukharev, Joseph E. Sub- otnik, and Abraham Nitzan. Nature of polariton transport in a fabry-perot cavity.Physical Review A, 109:033717, 3 2024

    2024

  18. [26]

    Microscopic theory of polaron- polariton dispersion and propagation.Nano Letters, 25:15874– 15882, 11 2025

    Logan Blackham, Arshath Manjalingal, Saeed Rahmanian Koshkaki, and Arkajit Mandal. Microscopic theory of polaron- polariton dispersion and propagation.Nano Letters, 25:15874– 15882, 11 2025

    2025

  19. [27]

    Quantum dynamics simulation of exciton-polariton transport.Nature Communications 2025 16:1, 16:5431–, 7 2025

    Niclas Krupp, Gerrit Groenhof, and Oriol Vendrell. Quantum dynamics simulation of exciton-polariton transport.Nature Communications 2025 16:1, 16:5431–, 7 2025

    2025

  20. [28]

    From enhanced diffusion to ultrafast ballistic motion of hybrid light–matter excitations.Nature Materials 2023 22:3, 22:338– 344, 1 2023

    Mukundakumar Balasubrahmaniyam, Arie Simkhovich, Ad- ina Golombek, Gal Sandik, Guy Ankonina, and Tal Schwartz. From enhanced diffusion to ultrafast ballistic motion of hybrid light–matter excitations.Nature Materials 2023 22:3, 22:338– 344, 1 2023

    2023

  21. [29]

    Garc ´ıa-Vidal, and Tal Schwartz

    Gal Sandik, Johannes Feist, Francisco J. Garc ´ıa-Vidal, and Tal Schwartz. Cavity-enhanced energy transport in molecular systems.Nature Materials 2024 24:3, 24:344–355, 8 2024

    2024

  22. [30]

    Baxter, Shan Wen Cheng, Inki Lee, Haowen Su, Song Liu, David R

    Ding Xu, Arkajit Mandal, James M. Baxter, Shan Wen Cheng, Inki Lee, Haowen Su, Song Liu, David R. Reichman, and Milan Delor. Ultrafast imaging of polariton propagation and interactions.Nature Communications 2023 14:1, 14:3881–, 6 2023

    2023

  23. [31]

    Microscopic theory of polariton group velocity renormal- ization.Nature Communications, 16(1):6950, 2025

    Wenxiang Ying, Benjamin XK Chng, Milan Delor, and Pengfei Huo. Microscopic theory of polariton group velocity renormal- ization.Nature Communications, 16(1):6950, 2025

    2025

  24. [32]

    Mechanistic prin- ciples of exciton–polariton relaxation.The Journal of Physical Chemistry Letters, 17(15):4535–4545, 2026

    Ian Haines, Arshath Manjalingal, Logan Blackham, Saeed Rahmanian Koshkaki, and Arkajit Mandal. Mechanistic prin- ciples of exciton–polariton relaxation.The Journal of Physical Chemistry Letters, 17(15):4535–4545, 2026

    2026

  25. [33]

    Polariton spin hall effect in a rashba–dresselhaus regime at room temperature.Nature Photonics, 18(4):357– 362, 2024

    Jie Liang, Wen Wen, Feng Jin, Yuri G Rubo, Timothy CH Liew, and Rui Su. Polariton spin hall effect in a rashba–dresselhaus regime at room temperature.Nature Photonics, 18(4):357– 362, 2024

    2024

  26. [34]

    Giant optical spin-orbit interac- tions in ferroelectric van der waals waveguides.arXiv preprint arXiv:2605.13707, 2026

    Ding Xu, Saeed Rahmanian Koshkaki, Vicente Galicia, Chun- Ying Huang, Victoria Quir ´os-Cordero, Jakhangirkhodja A Tulyagankhodjaev, Andr´e Koch Liston, Daniel G Chica, Emma Lian, Amirhosein Amini, et al. Giant optical spin-orbit interac- tions in ferroelectric van der waals w...

    2026 arXiv

  27. [35]

    Spin-orbit–coupled exciton-polariton condensates in lead halide perovskites.Science Advances, 7(49):eabj7667, 2021

    Michael S Spencer, Yongping Fu, Andrew P Schlaus, Doyk Hwang, Yanan Dai, Matthew D Smith, Daniel R Gamelin, and X-Y Zhu. Spin-orbit–coupled exciton-polariton condensates in lead halide perovskites.Science Advances, 7(49):eabj7667, 2021

    2021

  28. [36]

    Dissecting exciton- polariton transport in organic molecular crystals: Emerging conductivity assisted by intermolecular vibrational coupling

    Guangming Liu and Hsing Ta Chen. Dissecting exciton- polariton transport in organic molecular crystals: Emerging conductivity assisted by intermolecular vibrational coupling. Journal of Chemical Physics, 163:174110, 11 2025

    2025

  29. [37]

    Cavity-enhanced transport of charge.Physical Review Letters, 119:223601, 11 2017

    David Hagenm¨ uller, Johannes Schachenmayer, Stefan Sch¨ utz, Claudiu Genes, and Guido Pupillo. Cavity-enhanced transport of charge.Physical Review Letters, 119:223601, 11 2017

    2017

  30. [38]

    Mony, Gokul Chandrasekharan, Francesco Mattiotti, Robrecht M.A

    Sunil Kumar, Subha Biswas, Umar Rashid, Kavya S. Mony, Gokul Chandrasekharan, Francesco Mattiotti, Robrecht M.A. Vergauwe, David Hagenmuller, Veerabhadrarao Kaliginedi, and Anoop Thomas. Extraordinary electrical conductance through amorphous nonconducting polymers under vibrat...

    2024

  31. [39]

    Anoop Thomas, Elo ¨ıse Devaux, Kalaivanan Nagarajan, Thibault Chervy, Marcus Seidel, David Hagenm¨ uller, Ste- fan Sch¨ utz, Johannes Schachenmayer, Cyriaque Genet, Guido Pupillo, and Thomas W. Ebbesen. Exploring superconduc- tivity under strong coupling with the vacuum electr...

    2019

  32. [40]

    Webb, Shuai Zhang, Jikai Xu, Di- hao Sun, Brian S.Y

    Itai Keren, Tatiana A. Webb, Shuai Zhang, Jikai Xu, Di- hao Sun, Brian S.Y. Kim, Dongbin Shin, Songtian S. Zhang, Junhe Zhang, Giancarlo Pereira, Juntao Yao, Takuya Oku- gawa, Marios H. Michael, Emil Vi ˜nas Bostr ¨om, James H. Edgar, Stuart Wolf, Matthew Julian, Rohit P. Pras...

    2026

  33. [41]

    M. A. Sentef, M. Ruggenthaler, and A. Rubio. Cavity quantum- electrodynamical polaritonically enhanced electron-phonon coupling and its influence on superconductivity.Science Ad- vances, 4, 11 2018

    2018

  34. [42]

    Carr, Sebastian Montillo Vega, Priyansh Vora, Pengfei Huo, and Delia J

    Woo Je Chang, Logan J. Carr, Sebastian Montillo Vega, Priyansh Vora, Pengfei Huo, and Delia J. Milliron. Resonant enhancement of photolysis through plasmon-vibrational cou- pling.Journal of the American Chemical Society, 148:4670– 4679, 2 2026

    2026

  35. [43]

    Baumberg

    Jeremy J. Baumberg. Picocavities: a primer.Nano Letters, 22:5859–5865, 7 2022

    2022

  36. [44]

    Bar- row, Oren A

    Rohit Chikkaraddy, Bart De Nijs, Felix Benz, Steven J. Bar- row, Oren A. Scherman, Edina Rosta, Angela Demetriadou, Peter Fox, Ortwin Hess, and Jeremy J. Baumberg. Single- molecule strong coupling at room temperature in plasmonic nanocavities.Nature 2016 535:7610, 535:127–130, 6 2016

    2016

  37. [45]

    Vacuum rabi splitting in a plasmonic cavity at the single quantum emitter limit.Nature communications, 7(1):ncomms11823, 2016

    Kotni Santhosh, Ora Bitton, Lev Chuntonov, and Gilad Haran. Vacuum rabi splitting in a plasmonic cavity at the single quantum emitter limit.Nature communications, 7(1):ncomms11823, 2016

    2016

  38. [46]

    Arkajit Mandal, Michael A. D. Taylor, Braden M. Weight, Eric R. Koessler, Xinyang Li, and Pengfei Huo. Theoretical advances in polariton chemistry and molecular cavity quantum electrodynamics.Chemical Reviews, 123(16):9786–9879, 08 2023

    2023

  39. [47]

    Swinging between shine and shadow: Theoretical advances on thermally activated vibropolaritonic chemistry.The Journal of Chemical Physics, 158(23), 2023

    Jorge A Campos-Gonzalez-Angulo, Yong Rui Poh, Matthew Du, and Joel Yuen-Zhou. Swinging between shine and shadow: Theoretical advances on thermally activated vibropolaritonic chemistry.The Journal of Chemical Physics, 158(23), 2023

    2023

  40. [48]

    Impact of dark polariton states on collective strong light–matter coupling in molecules.The Journal of Physical Chemistry Letters, 16(31):7807–7815, 2025

    Lucas Borges, Thomas Schnappinger, and Markus Kowalewski. Impact of dark polariton states on collective strong light–matter coupling in molecules.The Journal of Physical Chemistry Letters, 16(31):7807–7815, 2025

    2025

  41. [49]

    On-the-fly cavity–molecular dynamics of vibra- tional polaritons.Physical Chemistry Chemical Physics, 28(13):7840–7849, 2026

    Sachith Wickramasinghe, Amirhosein Amini, and Arkajit Mandal. On-the-fly cavity–molecular dynamics of vibra- tional polaritons.Physical Chemistry Chemical Physics, 28(13):7840–7849, 2026

    2026

  42. [50]

    Po- laritonic normal modes in transition state theory.The Journal of chemical physics, 152(16), 2020

    Jorge A Campos-Gonzalez-Angulo and Joel Yuen-Zhou. Po- laritonic normal modes in transition state theory.The Journal of chemical physics, 152(16), 2020

    2020

  43. [51]

    Lindoy, Arkajit Mandal, and David R

    Lachlan P. Lindoy, Arkajit Mandal, and David R. Reichman. Investigating the collective nature of cavity-modified chemical kinetics under vibrational strong coupling.Nanophotonics, 13:2617–2633, 6 2024

    2024

  44. [52]

    Vibropolari- tonic reaction rates in the collective strong coupling regime: Pollak–grabert–h¨anggi theory.The Journal of Physical Chem- istry C, 127(11):5230–5237, 2023

    Matthew Du, Yong Rui Poh, and Joel Yuen-Zhou. Vibropolari- tonic reaction rates in the collective strong coupling regime: Pollak–grabert–h¨anggi theory.The Journal of Physical Chem- istry C, 127(11):5230–5237, 2023

    2023

  45. [53]

    On the ori- gin of ground-state vacuum-field catalysis: Equilibrium con- sideration.The Journal of chemical physics, 152(23), 2020

    Tao E Li, Abraham Nitzan, and Joseph E Subotnik. On the ori- gin of ground-state vacuum-field catalysis: Equilibrium con- sideration.The Journal of chemical physics, 152(23), 2020

    2020

  46. [54]

    Re- producibility of cavity-enhanced chemical reaction rates in the vibrational strong coupling regime.The Journal of Chemical Physics, 154(19), 2021

    Mario V Imperatore, John B Asbury, and Noel C Giebink. Re- producibility of cavity-enhanced chemical reaction rates in the vibrational strong coupling regime.The Journal of Chemical Physics, 154(19), 2021

    2021

  47. [55]

    Negligible rate enhance- ment from reported cooperative vibrational strong coupling catalysis.The Journal of Chemical Physics, 155(24), 2021

    Garret D Wiesehan and Wei Xiong. Negligible rate enhance- ment from reported cooperative vibrational strong coupling catalysis.The Journal of Chemical Physics, 155(24), 2021

    2021

  48. [56]

    Impact of cavity length non-uniformity on reaction rate extraction in strong cou- pling experiments.Journal of the American Chemical Society, 146(44):30596–30606, 2024

    Michael A Michon and Blake S Simpkins. Impact of cavity length non-uniformity on reaction rate extraction in strong cou- pling experiments.Journal of the American Chemical Society, 146(44):30596–30606, 2024

    2024

  49. [57]

    Polaritonic chemistry with organic molecules.ACS Photonics, 5(1):205–216, 2018

    Johannes Feist, Javier Galego, and Francisco J Garcia-Vidal. Polaritonic chemistry with organic molecules.ACS Photonics, 5(1):205–216, 2018

    2018

  50. [58]

    Effect of many modes on self-polarization and photochemical suppression in cavities.The Journal of Chemical Physics, 153(10), 2020

    Norah M Hoffmann, Lionel Lacombe, Angel Rubio, and Neepa T Maitra. Effect of many modes on self-polarization and photochemical suppression in cavities.The Journal of Chemical Physics, 153(10), 2020

    2020

  51. [59]

    Manipulating azobenzene photoisomerization through strong light–molecule coupling

    Jacopo Fregoni, Giovanni Granucci, Emanuele Coccia, Mau- rizio Persico, and Stefano Corni. Manipulating azobenzene photoisomerization through strong light–molecule coupling. Nature communications, 9(1):4688, 2018

    2018

  52. [60]

    Electron transfer in confined electromagnetic fields.The Journal of chemical physics, 150(17), 2019

    Alexander Semenov and Abraham Nitzan. Electron transfer in confined electromagnetic fields.The Journal of chemical physics, 150(17), 2019

    2019

  53. [61]

    Manipulating nonadiabatic con- ical intersection dynamics by optical cavities.Chemical sci- ence, 11(5):1290–1298, 2020

    Bing Gu and Shaul Mukamel. Manipulating nonadiabatic con- ical intersection dynamics by optical cavities.Chemical sci- ence, 11(5):1290–1298, 2020

    2020

  54. [62]

    Multi- scale dynamics simulations of molecular polaritons: The effect of multiple cavity modes on polariton relaxation.The Journal of Chemical Physics, 154(10), 2021

    Ruth H Tichauer, Johannes Feist, and Gerrit Groenhof. Multi- scale dynamics simulations of molecular polaritons: The effect of multiple cavity modes on polariton relaxation.The Journal of Chemical Physics, 154(10), 2021

    2021

  55. [63]

    Multiscale molecular dynamics simulations of po- laritonic chemistry.Journal of chemical theory and computa- tion, 13(9):4324–4335, 2017

    Hoi Ling Luk, Johannes Feist, J Jussi Toppari, and Gerrit Groenhof. Multiscale molecular dynamics simulations of po- laritonic chemistry.Journal of chemical theory and computa- tion, 13(9):4324–4335, 2017

    2017

  56. [64]

    Molecular polaritons for controlling chemistry with quantum optics.The Journal of chemical physics, 152(10), 2020

    Felipe Herrera and Jeffrey Owrutsky. Molecular polaritons for controlling chemistry with quantum optics.The Journal of chemical physics, 152(10), 2020

    2020

  57. [65]

    Theory of nanoscale or- ganic cavities: The essential role of vibration-photon dressed 14 states.ACS photonics, 5(1):65–79, 2018

    Felipe Herrera and Frank C Spano. Theory of nanoscale or- ganic cavities: The essential role of vibration-photon dressed 14 states.ACS photonics, 5(1):65–79, 2018

    2018

  58. [66]

    Investigating new reactivities enabled by polariton photochemistry.The journal of physical chemistry letters, 10(18):5519–5529, 2019

    Arkajit Mandal and Pengfei Huo. Investigating new reactivities enabled by polariton photochemistry.The journal of physical chemistry letters, 10(18):5519–5529, 2019

    2019

  59. [67]

    Shining light on the microscopic resonant mechanism responsible for cavity-mediated chemical reactivity.Nature Communications, 13(1):7817, 2022

    Christian Sch ¨afer, Johannes Flick, Enrico Ronca, Prineha Narang, and Angel Rubio. Shining light on the microscopic resonant mechanism responsible for cavity-mediated chemical reactivity.Nature Communications, 13(1):7817, 2022

    2022

  60. [68]

    Theoretical insights into the resonant suppression effect in vi- brational polariton chemistry.Journal of the American Chem- ical Society, 147(23):19727–19737, 2025

    Sebastian Montillo Vega, Wenxiang Ying, and Pengfei Huo. Theoretical insights into the resonant suppression effect in vi- brational polariton chemistry.Journal of the American Chem- ical Society, 147(23):19727–19737, 2025

    2025

  61. [69]

    Suppression and enhancement of thermal chemical rates in a cavity.The Journal of Physical Chemistry Letters, 13(20):4441–4446, 2022

    Jing Sun and Oriol Vendrell. Suppression and enhancement of thermal chemical rates in a cavity.The Journal of Physical Chemistry Letters, 13(20):4441–4446, 2022

    2022

  62. [70]

    Quantum dynamical effects of vibrational strong coupling in chemical reactivity.Nature communications, 14(1):2733, 2023

    Lachlan P Lindoy, Arkajit Mandal, and David R Reichman. Quantum dynamical effects of vibrational strong coupling in chemical reactivity.Nature communications, 14(1):2733, 2023

    2023

  63. [71]

    Cavity frequency-dependent theory for vibrational polariton chem- istry.Nature communications, 12(1):1315, 2021

    Xinyang Li, Arkajit Mandal, and Pengfei Huo. Cavity frequency-dependent theory for vibrational polariton chem- istry.Nature communications, 12(1):1315, 2021

    2021

  64. [72]

    Cavity-modified unimolecular dissociation reactions via intramolecular vibrational energy redistribution.The Journal of Physical Chemistry Letters, 13(15):3317–3324, 2022

    Derek S Wang, Tomas Neuman, Susanne F Yelin, and Johannes Flick. Cavity-modified unimolecular dissociation reactions via intramolecular vibrational energy redistribution.The Journal of Physical Chemistry Letters, 13(15):3317–3324, 2022

    2022

  65. [73]

    Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (qed) chem- istry.Proceedings of the National Academy of Sciences, 114(12):3026–3034, 2017

    Johannes Flick, Michael Ruggenthaler, Heiko Appel, and An- gel Rubio. Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (qed) chem- istry.Proceedings of the National Academy of Sciences, 114(12):3026–3034, 2017

    2017

  66. [74]

    Riso, Tor S

    Rosario R. Riso, Tor S. Haugland, Enrico Ronca, and Henrik Koch. Molecular orbital theory in cavity qed environments. Nature Communications, 13(1):1368, 2022

    2022

  67. [75]

    Simulation of vibronic strong coupling and cavity-modified hy- drogen tunneling dynamics.The Journal of Chemical Physics, 163(13), 2025

    Scott M Garner, Xiaosong Li, and Sharon Hammes-Schiffer. Simulation of vibronic strong coupling and cavity-modified hy- drogen tunneling dynamics.The Journal of Chemical Physics, 163(13), 2025

    2025

  68. [76]

    Perspective on many-body methods for molecular polari- tonic systems.Journal of Chemical Theory and Computation, 21(20):10035–10067, 2025

    Nicholas Bauman, Leonardo A Cunha, A Eugene DePrince III, Johannes Flick, Jonathan J Foley IV, Niranjan Govind, Gerrit Groenhof, Norah Hoffmann, Karol Kowalski, Xiaosong Li, et al. Perspective on many-body methods for molecular polari- tonic systems.Journal of Chemical Theory ...

    2025

  69. [77]

    Perturbative analysis of the coherent state transformation in ab initio cavity quantum electrodynamics.The Journal of Chemical Physics, 161(19), 2024

    Peyton Roden and Jonathan J Foley. Perturbative analysis of the coherent state transformation in ab initio cavity quantum electrodynamics.The Journal of Chemical Physics, 161(19), 2024

    2024

  70. [78]

    Ab initio methods for polariton chemistry.Chemical Physics Reviews, 4(4), 2023

    Jonathan J Foley, Jonathan F McTague, and A Eugene De- Prince. Ab initio methods for polariton chemistry.Chemical Physics Reviews, 4(4), 2023

    2023

  71. [79]

    Ab initio approaches to simulate molecular polaritons and quantum dynamics.Wiley Interdisciplinary Reviews: Computational Molecular Science, 15(4):e70039, 2025

    Braden M Weight and Pengfei Huo. Ab initio approaches to simulate molecular polaritons and quantum dynamics.Wiley Interdisciplinary Reviews: Computational Molecular Science, 15(4):e70039, 2025

    2025

  72. [80]

    Theory and modeling of light-matter interactions in chemistry: current and future.Physical Chemistry Chemical Physics, 25(46):31554– 31577, 2023

    Braden M Weight, Xinyang Li, and Yu Zhang. Theory and modeling of light-matter interactions in chemistry: current and future.Physical Chemistry Chemical Physics, 25(46):31554– 31577, 2023

    2023

  73. [81]

    Weight, Daniel J

    Braden M. Weight, Daniel J. Weix, Zachary J. Tonzetich, Todd D. Krauss, and Pengfei Huo. Cavity quantum electrody- namics enables para- and ortho-selective electrophilic bromi- nation of nitrobenzene.Journal of the American Chemical Society, 146:16184–16193, 6 2024

    2024

  74. [82]

    Weight, and Pengfei Huo

    Jialong Wang, Braden M. Weight, and Pengfei Huo. Inves- tigating cavity quantum electrodynamics-enabled endo/exo- selectivities in a diels–alder reaction.The Journal of Physical Chemistry A, 129:5458–5468, 6 2025

    2025

  75. [83]

    Parameterized molecular cavity quantum electrodynamics approach to simulate van der waals interac- tions.ChemRxiv, 2025(1229), 2025

    Sebastian Montillo Vega, Sanchari Sannigrahi, Braden Weight, and Pengfei Huo. Parameterized molecular cavity quantum electrodynamics approach to simulate van der waals interac- tions.ChemRxiv, 2025(1229), 2025

    2025

  76. [84]

    Haugland, Enrico Ronca, Eirik F

    Tor S. Haugland, Enrico Ronca, Eirik F. Kjønstad, Angel Ru- bio, and Henrik Koch. Coupled cluster theory for molecular polaritons: Changing ground and excited states.Phys. Rev. X, 10:041043, Dec 2020

    2020

  77. [85]

    Perturbation theoretical ap- proaches to strong light–matter coupling in ground and excited electronic states for the description of molecular polaritons

    Marco Bauer and Andreas Dreuw. Perturbation theoretical ap- proaches to strong light–matter coupling in ground and excited electronic states for the description of molecular polaritons. The Journal of chemical physics, 158(12), 2023

    2023

  78. [86]

    Reichman

    Zhi Hao Cui, Arkajit Mandal, and David R. Reichman. Vari- ational lang–firsov approach plus møller–plesset perturbation theory with applications to ab initio polariton chemistry.Jour- nal of Chemical Theory and Computation, 20:1143–1156, 2 2024

    2024

  79. [87]

    Riso, Matteo Castag- nola, Enrico Ronca, and Henrik Koch

    Yassir El Moutaoukal, Rosario R. Riso, Matteo Castag- nola, Enrico Ronca, and Henrik Koch. Strong coupling møller–plesset perturbation theory.Journal of Chemical The- ory and Computation, 21:3981–3992, 4 2025

    2025

  80. [88]

    Tokatly, and Angel Rubio

    Michael Ruggenthaler, Johannes Flick, Camilla Pellegrini, Heiko Appel, Ilya V. Tokatly, and Angel Rubio. Quantum- electrodynamical density-functional theory: Bridging quan- tum optics and electronic-structure theory.Physical Review A, 90:012508, 7 2014

    2014

  81. [89]

    Johannes Flick, Michael Ruggenthaler, Heiko Appel, and An- gel Rubio. Kohn-sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective po- tentials in real space.Proceedings of the National Academy of Sciences of the United States of Ame...

    2015

  82. [90]

    Knowles, Angel Rubio, and Frederick R

    Uliana Mordovina, Callum Bungey, Heiko Appel, Peter J. Knowles, Angel Rubio, and Frederick R. Manby. Polaritonic coupled-cluster theory.Physical Review Research, 2:023262, 6 2020

    2020

  83. [91]

    Bauman, Ajay Panyala, Erdal Mutlu, Niranjan Govind, and Jonathan J

    Nam Vu, Daniel Mejia-Rodriguez, Nicholas P. Bauman, Ajay Panyala, Erdal Mutlu, Niranjan Govind, and Jonathan J. Foley. Cavity quantum electrodynamics complete active space con- figuration interaction theory.Journal of Chemical Theory and Computation, 20:1214–1227, 2 2024

    2024

  84. [92]

    A complete active space self-consistent field approach for molecules in qed environments.Journal of Chem- ical Theory and Computation, 21:6862–6873, 7 2025

    Riccardo Alessandro, Matteo Castagnola, Henrik Koch, and Enrico Ronca. A complete active space self-consistent field approach for molecules in qed environments.Journal of Chem- ical Theory and Computation, 21:6862–6873, 7 2025

    2025

  85. [93]

    Jonathan McTague and Jonathan J. Foley. Non-hermitian cav- ity quantum electrodynamics-configuration interaction singles approach for polaritonic structure with ab initio molecular hamiltonians.Journal of Chemical Physics, 156:154103, 4 2022

    2022

  86. [94]

    Quantum electrodynamics coupled- cluster at scale: High-performance implementation for com- plex systems.Journal of Chemical Theory and Computation, 22(1):294–304, 2025

    Nicholas P Bauman, Himadri Pathak, Marcus D Lieben- thal, Ajay Panyala, Daniel Mejia-Rodriguez, Niranjan Govind, and Karol Kowalski. Quantum electrodynamics coupled- cluster at scale: High-performance implementation for com- plex systems.Journal of Chemical Theory and Computat...

    2025

  87. [95]

    On correlation effects in electron spectroscopies and the gw approximation.Journal of Physics: Condensed Matter, 11(42):R489–R528, 1999

    Lars Hedin. On correlation effects in electron spectroscopies and the gw approximation.Journal of Physics: Condensed Matter, 11(42):R489–R528, 1999. 15

    1999

  88. [96]

    Self-consistent gw cal- culations for semiconductors and insulators.Physical Review B—Condensed Matter and Materials Physics, 75(23):235102, 2007

    Maxim Shishkin and Georg Kresse. Self-consistent gw cal- culations for semiconductors and insulators.Physical Review B—Condensed Matter and Materials Physics, 75(23):235102, 2007

    2007

  89. [97]

    Real-time gw: Toward an ab initio description of the ultrafast carrier and exciton dynamics in two-dimensional materials

    Enrico Perfetto, Yaroslav Pavlyukh, and Gianluca Stefanucci. Real-time gw: Toward an ab initio description of the ultrafast carrier and exciton dynamics in two-dimensional materials. Physical Review Letters, 128(1):016801, 2022

    2022

  90. [98]

    Stochastic resolution of identity second-order matsubara green’s function theory.The Journal of chemical physics, 151(4), 2019

    Tyler Y Takeshita, Wenjie Dou, Daniel GA Smith, Wibe A de Jong, Roi Baer, Daniel Neuhauser, and Eran Rabani. Stochastic resolution of identity second-order matsubara green’s function theory.The Journal of chemical physics, 151(4), 2019

    2019

  91. [99]

    Wenjie Dou, Tyler Y Takeshita, Ming Chen, Roi Baer, Daniel Neuhauser, and Eran Rabani. Stochastic resolution of identity for real-time second-order green’s function: ionization poten- tial and quasi-particle spectrum.Journal of chemical theory and computation, 15(12):6703–6711, 2019

    2019

  92. [100]

    Time-dependent second-order green’s function theory for neutral excitations

    Wenjie Dou, Joonho Lee, Jian Zhu, Leopoldo Mej ´ıa, David R Reichman, Roi Baer, and Eran Rabani. Time-dependent second-order green’s function theory for neutral excitations. Journal of Chemical Theory and Computation, 18(9):5221– 5232, 2022

    2022

  93. [101]

    Stochastic real-time second-order green’s function theory for neutral excitations in molecules and nanostructures.Journal of Chemical Theory and Computation, 19(16):5563–5571, 2023

    Leopoldo Mej ´ıa, Jia Yin, David R Reichman, Roi Baer, Chao Yang, and Eran Rabani. Stochastic real-time second-order green’s function theory for neutral excitations in molecules and nanostructures.Journal of Chemical Theory and Computation, 19(16):5563–5571, 2023

    2023

  94. [102]

    Leopoldo Mej ´ıa, Sandeep Sharma, Roi Baer, Garnet Kin-Lic Chan, and Eran Rabani. Convergence analysis of the stochastic resolution of identity: Comparing hutchinson to hutch++ for the second-order green’s function.Journal of Chemical Theory and Computation, 20(17):7494–7502, 2024

    2024

  95. [103]

    Cambridge University Press, 2013

    Gianluca Stefanucci and Robert Van Leeuwen.Nonequilibrium many-body theory of quantum systems: a modern introduction. Cambridge University Press, 2013

    2013

  96. [104]

    Fast green’s function method for ultrafast electron-boson dynamics.Physical Review Letters, 127(3):036402, 2021

    Daniel Karlsson, Robert van Leeuwen, Yaroslav Pavlyukh, En- rico Perfetto, and Gianluca Stefanucci. Fast green’s function method for ultrafast electron-boson dynamics.Physical Review Letters, 127(3):036402, 2021

    2021

  97. [105]

    Time-linear scaling nonequilibrium green’s function methods for real-time simula- tions of interacting electrons and bosons

    Yaroslav Pavlyukh, Enrico Perfetto, Daniel Karlsson, Robert van Leeuwen, and Gianluca Stefanucci. Time-linear scaling nonequilibrium green’s function methods for real-time simula- tions of interacting electrons and bosons. i. formalism.Physical Review B, 105(12):125134, 2022

    2022

  98. [106]

    Time-linear scaling nonequilibrium green’s function method for real-time simu- lations of interacting electrons and bosons

    Yaroslav Pavlyukh, Enrico Perfetto, Daniel Karlsson, Robert van Leeuwen, and Gianluca Stefanucci. Time-linear scaling nonequilibrium green’s function method for real-time simu- lations of interacting electrons and bosons. ii. dynamics of polarons and doublons.Physical Review B...

    2022

  99. [107]

    Daniel Neuhauser, Roi Baer, and Dominika Zgid. Stochastic self-consistent second-order green’s function method for corre- lation energies of large electronic systems.Journal of chemical theory and computation, 13(11):5396–5403, 2017

    2017

  100. [108]

    Un- derstanding polaritonic chemistry from ab initio quantum elec- trodynamics.Chemical Reviews, 123:11191–11229, 10 2023

    Michael Ruggenthaler, Dominik Sidler, and Angel Rubio. Un- derstanding polaritonic chemistry from ab initio quantum elec- trodynamics.Chemical Reviews, 123:11191–11229, 10 2023

    2023

  101. [109]

    Light–matter interaction in the long-wavelength limit: no ground-state without dipole self-energy.Jour- nal of Physics B: Atomic, Molecular and Optical Physics, 51(3):034005, 2018

    Vasil Rokaj, Davis M Welakuh, Michael Ruggenthaler, and Angel Rubio. Light–matter interaction in the long-wavelength limit: no ground-state without dipole self-energy.Jour- nal of Physics B: Atomic, Molecular and Optical Physics, 51(3):034005, 2018

    2018

  102. [110]

    Self-consistent solution of the dyson equation for atoms and molecules within a conserving approximation.The Journal of chemical physics, 122(16), 2005

    Nils Erik Dahlen and Robert van Leeuwen. Self-consistent solution of the dyson equation for atoms and molecules within a conserving approximation.The Journal of chemical physics, 122(16), 2005

    2005

  103. [111]

    Communication: The description of strong correlation within self-consistent green’s function second-order perturbation theory.The Journal of chemical physics, 140(24), 2014

    Jordan J Phillips and Dominika Zgid. Communication: The description of strong correlation within self-consistent green’s function second-order perturbation theory.The Journal of chemical physics, 140(24), 2014

    2014

  104. [112]

    Conservation laws and correlation functions.Physical Review, 124(2):287, 1961

    Gordon Baym and Leo P Kadanoff. Conservation laws and correlation functions.Physical Review, 124(2):287, 1961

    1961

  105. [113]

    Self-consistent approximations in many-body systems.Physical review, 127(4):1391, 1962

    Gordon Baym. Self-consistent approximations in many-body systems.Physical review, 127(4):1391, 1962

    1962

  106. [114]

    Number 1 july.J

    V M Galitskii and A B Migdal. Number 1 july.J. Exptl. Theoret. Phys. (U.S.S.R.), 34:139–150, 1958

    1958

  107. [115]

    Self-consistent second-order green’s function perturbation theory for periodic systems.The Journal of chemical physics, 144(5), 2016

    Alexander A Rusakov and Dominika Zgid. Self-consistent second-order green’s function perturbation theory for periodic systems.The Journal of chemical physics, 144(5), 2016

    2016

  108. [116]

    On the equilibrium states in quantum statistical me- chanics.Communications in Mathematical Physics, 5(3):215– 236, 1967

    Rudolf Haag, Nicolaas Marinus Hugenholtz, and Marinus Winnink. On the equilibrium states in quantum statistical me- chanics.Communications in Mathematical Physics, 5(3):215– 236, 1967

    1967

  109. [117]

    Statistical-mechanical theory of irreversible pro- cesses

    Ryogo Kubo. Statistical-mechanical theory of irreversible pro- cesses. i. general theory and simple applications to magnetic and conduction problems.Journal of the physical society of Japan, 12(6):570–586, 1957

    1957

  110. [118]

    Theory of many-particle systems

    Paul C Martin and Julian Schwinger. Theory of many-particle systems. i.Physical Review, 115(6):1342, 1959

    1959

  111. [119]

    Electron-phonon interactions from first principles.Reviews of Modern Physics, 89(1):015003, 2017

    Feliciano Giustino. Electron-phonon interactions from first principles.Reviews of Modern Physics, 89(1):015003, 2017

    2017

  112. [120]

    Stefanucci and Robert van

    Gianluca. Stefanucci and Robert van. Leeuwen.Nonequilib- rium many-body theory of quantum systems : a modern intro- duction. Cambridge University Press, 2013

    2013

  113. [121]

    Mahan.Many-Particle Physics

    Gerald D. Mahan.Many-Particle Physics. Springer, 3rd edi- tion, 2000

    2000

  114. [122]

    Principles of ab initio calculations of supercon- ducting transition temperatures.Progress in low temperature Physics, 10:371–424, 1986

    Dierk Rainer. Principles of ab initio calculations of supercon- ducting transition temperatures.Progress in low temperature Physics, 10:371–424, 1986

    1986

  115. [123]

    Temperature dependence of the energy gap in semi- conductors.Physical Review, 82(6):900, 1951

    HY Fan. Temperature dependence of the energy gap in semi- conductors.Physical Review, 82(6):900, 1951

    1951

  116. [124]

    Optical properties of semiconduc- tors

    M Becker and HY Fan. Optical properties of semiconduc- tors. ii. infra-red transmission of germanium.Physical Review, 76(10):1530, 1949

    1949

  117. [125]

    Coupled electron- phonon system.Physical Review, 131(3):993, 1963

    Schrieffer Engelsberg and JR Schrieffer. Coupled electron- phonon system.Physical Review, 131(3):993, 1963

    1963

  118. [126]

    Fetter and John Dirk Walecka.Quantum Theory of Many-Particle Systems

    Alexander L. Fetter and John Dirk Walecka.Quantum Theory of Many-Particle Systems. Dover Publications, 2003

    2003

  119. [127]

    Effects of electron-electron and electron-phonon interactions on the one-electron states of solids

    Lars Hedin and Stig Lundqvist. Effects of electron-electron and electron-phonon interactions on the one-electron states of solids. InSolid state physics, volume 23, pages 1–181. Elsevier, 1970

    1970

  120. [128]

    Kinetic theory of semiconductors with low mobility.Sov

    IG Lang and Yu A Firsov. Kinetic theory of semiconductors with low mobility.Sov. Phys. JETP, 16(5):1301, 1963

    1963

  121. [129]

    Daniel G. A. Smith, Lori A. Burns, Andrew C. Simmon- ett, Robert M. Parrish, Matthew C. Schieber, Raimondas Galvelis, Peter Kraus, Holger Kruse, Roberto Di Remigio, Asem Alenaizan, Andrew M. James, Susi Lehtola, Jonathon P. Misiewicz, Maximilian Scheurer, Robert A. Shaw, Jeffr...

    2020

  122. [130]

    Principles for a direct scf approach to licao–moab-initio calculations.Journal of Computational Chemistry, 3(3):385–399, 1982

    Jan Alml ¨of, Knut Fægri Jr, and Knut Korsell. Principles for a direct scf approach to licao–moab-initio calculations.Journal of Computational Chemistry, 3(3):385–399, 1982

    1982

  123. [131]

    Starting scf calculations by superposition of atomic densities.Journal of computational chemistry, 27(8):926–932, 2006

    JH Van Lenthe, Renate Zwaans, Huub JJ Van Dam, and MF Guest. Starting scf calculations by superposition of atomic densities.Journal of computational chemistry, 27(8):926–932, 2006

    2006

  124. [132]

    Assessment of initial guesses for self-consistent field calculations

    Susi Lehtola. Assessment of initial guesses for self-consistent field calculations. superposition of atomic potentials: Simple yet efficient.Journal of chemical theory and computation, 15(3):1593–1604, 2019

    2019

  125. [133]

    Kjønstad, Alexander C

    Sarai Dery Folkestad, Eirik F. Kjønstad, Alexander C. Paul, Rolf H. Myhre, Riccardo Alessandro, Sara Angelico, Alice Balbi, Alberto Barlini, Andrea Bianchi, Chiara Cappelli, Mat- teo Castagnola, Sonia Coriani, Yassir El Moutaoukal, Tom- maso Giovannini, Linda Goletto, Tor S. H...

    2026

  126. [134]

    Libcint: An efficient general integral library for gaussian basis functions.Journal of computational chemistry, 36(22):1664–1671, 2015

    Qiming Sun. Libcint: An efficient general integral library for gaussian basis functions.Journal of computational chemistry, 36(22):1664–1671, 2015

    2015

  127. [135]

    Pyscf: the python-based simulations of chemistry framework.Wiley Interdisciplinary Reviews: Computational Molecular Science, 8(1):e1340, 2018

    Qiming Sun, Timothy C Berkelbach, Nick S Blunt, George H Booth, Sheng Guo, Zhendong Li, Junzi Liu, James D Mc- Clain, Elvira R Sayfutyarova, Sandeep Sharma, et al. Pyscf: the python-based simulations of chemistry framework.Wiley Interdisciplinary Reviews: Computational Molecul...

    2018

  128. [136]

    Recent developments in the pyscf program package.The Journal of chemical physics, 153(2), 2020

    Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S Blunt, Nikolay A Bogdanov, George H Booth, Jia Chen, Zhi-Hao Cui, et al. Recent developments in the pyscf program package.The Journal of chemical physics, 153(2), 2020

    2020

  129. [137]

    Johnson III

    Russell D. Johnson III. Nist computational chemistry compar- ison and benchmark database.http://cccbdb.nist.gov/,

  130. [138]

    NIST Standard Reference Database Number 101, Re- lease 22, May 2022

    2022

  131. [139]

    The normal state of the hydrogen molecule

    Nathan Rosen. The normal state of the hydrogen molecule. Physical Review, 38(12):2099, 1931

  132. [140]

    Coupled-cluster theory in quantum chemistry.Reviews of Modern Physics, 79(1):291– 352, 2007

    Rodney J Bartlett and Monika Musia l. Coupled-cluster theory in quantum chemistry.Reviews of Modern Physics, 79(1):291– 352, 2007

    2007

  133. [141]

    Note on an approxima- tion treatment for many-electron systems.Physical review, 46(7):618, 1934

    Chr Møller and Milton S Plesset. Note on an approxima- tion treatment for many-electron systems.Physical review, 46(7):618, 1934

    1934

  134. [142]

    Dieter Cremer. Møller–plesset perturbation theory: from small molecule methods to methods for thousands of atoms.Wiley Interdisciplinary Reviews: Computational Molecular Science, 1(4):509–530, 2011

    2011

  135. [143]

    Why does mp2 work?The Journal of chemical physics, 145(18), 2016

    Reinhold F Fink. Why does mp2 work?The Journal of chemical physics, 145(18), 2016

    2016

  136. [144]

    Boerner, Stephen Deems, Thomas R

    Timothy J. Boerner, Stephen Deems, Thomas R. Furlani, Shel- ley L. Knuth, and John Towns. Access: Advancing innovation: Nsf’s advanced cyberinfrastructure coordination ecosystem: Services & support.Practice and Experience in Advanced Research Computing (PEARC ’23), pages 1–4, 2023

    2023

Pith tools

Reviewed June 25, 2026 · model on record in the stance chip above.