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REVIEW 3 major objections 4 minor 56 references

ViBra: Configuration Interaction for Anharmonic Vibrational Spectroscopy and Quantum-Sampled Configuration Spaces

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

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Pith's one-line read ViBra computes anharmonic molecular spectra by selected and symmetry-adapted configuration interaction, matching reference water energies to 0.001 cm-1.

desk verdict A solid, reproducible VSCF/VCI software paper whose one real novelty—the state-list interface for externally sampled configurations—is worth taking seriously; the main validation gap is that every benchmark uses semiquartic force fields, so the full-quartic coupling path goes unexercised. read the letter →

arxiv 2607.22850 v1 pith:BMPL2P6N submitted 2026-07-24 quant-ph physics.chem-phphysics.comp-ph

Raphael F. Ligorio , Marco Antonio Barroca , Alan Duriez , Mathias B. Steiner This is my paper · ORCID
classification quant-phphysics.chem-phphysics.comp-ph
keywords anharmonicvibrationalspectroscopyconfigurationinteractionVSCFselectedCIEpstein-Nesbetperturbationtheorysymmetry-adaptedVCIquantumsamplingquarticforcefield
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 ViBra, an open-source program that predicts anharmonic vibrational spectra of molecules starting from a quartic expansion of the potential energy surface. It combines a vibrational self-consistent field (VSCF) mean-field step with a subsequent configuration interaction (VCI) step, and offers two ways to keep the VCI matrix manageable: selected VCI, which uses Epstein-Nesbet perturbation theory to keep only the configurations with the largest second-order coupling, and symmetry-adapted VCI, which block-diagonalizes the Hamiltonian using the molecule's point group. The program is validated against independent reference calculations on water and a set of small molecules, with VSCF and full VCI matching reference energies to about 0.001-0.01 cm-1, symmetry-adapted VCI reproducing full VCI to numerical precision, and selected VCI converging variationally to within a few cm-1 of full VCI at reduced cost. As a proof of concept, the paper shows how an externally supplied list of vibrational configurations—here generated by a simulated quantum sampling algorithm—can be fed into ViBra and either diagonalized directly or enlarged through the same perturbation-theory screen before variational rediagonalization. The intended payoff is a practical, freely available bridge between quantum-sampling algorithms and accurate vibrational spectroscopy.

What carries the argument

The central mechanism is the Epstein-Nesbet second-order perturbative screen (EN-PT2) that drives configuration selection: for each reference state of interest, every external configuration is ranked by the squared magnitude of its Hamiltonian coupling to the reference wavefunction divided by the energy difference, using the exact diagonal Hamiltonian element in the denominator rather than a harmonic estimate. Keeping the top N selections per state yields a compact active space, and the subsequent variational rediagonalization is exact in that space. A second mechanism is symmetry adaptation: for the eight Abelian point groups with one-dimensional irreps, the character of each normal mode is

What would settle it

Run ViBra on a well-characterized small molecule (e.g., water or formaldehyde) using a high-level quartic force field, and compare the predicted fundamental, overtone, and combination band positions and intensities with high-resolution gas-phase experimental spectra; if the mean absolute error exceeds roughly 10-20 cm-1 or a Fermi-resonant intensity pattern is misassigned, the claim of spectroscopically reliable VCI would be contradicted.

Watch

Extended reading notes

Core claim

On its own terms, the paper's discovery is a validated implementation that makes full vibrational configuration interaction (VCI) practical for molecules with dozens of modes by combining two reductions: an Epstein-Nesbet second-order perturbative screen that selects the most important configurations (S-VCI), and an exact block diagonalization for molecules with Abelian symmetry (SA-VCI). The VSCF and full VCI modules reproduce independent reference water results to within 0.001-0.01 cm-1, SA-VCI matches full VCI to numerical precision across five point groups, and S-VCI reaches variational convergence within about 1-5 cm-1 of full VCI while using a fraction of the Hamiltonian dimension. The

Load-bearing premise

The entire pipeline inherits the accuracy of the Taylor-truncated quartic (and in practice semiquartic) potential energy surface supplied by the electronic-structure input, and the validation never compares final computed spectra against measured anharmonic frequencies and intensities.

Editorial extensions

If this is right

  • Routine anharmonic spectra for molecules with tens of modes: S-VCI brings the Hamiltonian matrix down to tens of percent of the full VCI dimension while keeping low-lying state energies within a few cm-1.
  • Symmetry-adapted VCI gives exact full-VCI energies at reduced cost for molecules in the supported Abelian point groups; for ethylene the observed wall-clock reduction was roughly 20-fold.
  • Overtones and combination bands acquire physically correct intensities because the dipole surface is taken to second order, which also redistributes oscillator strength through Fermi resonances.
  • A quantum sampling algorithm can be plugged into the workflow without changing ViBra: its bitstrings are decoded into vibrational configurations, and the classical EN-PT2 screen repairs the omission errors that otherwise cause spurious state mixing and energy deviations up to 70-80 cm-1 in the raw seed.
  • The same state-list interface means any external configuration generator, not only quantum samplers, can be used as a seed, making the method a general subspace-projection plus refinement scheme for vibrational structure.

Reading between the lines

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

  • The load-bearing comparison in the paper is internal (ViBra vs. established reference implementations and vs. its own full VCI); a systematic quantitative test against measured gas-phase anharmonic frequencies and intensities for the validation molecules would be a natural next step that the current work leaves open.
  • The same EN-PT2 screen that repairs the quantum seed could in principle also repair a cheap classical guess (harmonic or low-order perturbation theory) with similar effect, which suggests the quantum sampler's role may be to provide a diverse seed in spectrally congested regions rather than a complete one.
  • Because the quartic force field is the only representation of the potential, the architecture would need higher-order force constants for weakly bound or strongly anharmonic molecules; the paper notes the code is general in this respect but does not test it.
  • The quantum proof-of-concept uses simulated samples only, so a hardware experiment that measures the shot count and noise levels needed to maintain the reported ~1 cm-1 accuracy after EN-PT2 enlargement would be the decisive test of the hybrid workflow's practicality.
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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 presents ViBra, an open-source Fortran/Python package for anharmonic vibrational spectroscopy built on a quartic Taylor expansion of the potential energy surface in normal coordinates. The workflow combines VSCF with full, selected (S-VCI), and symmetry-adapted (SA-VCI) configuration interaction, evaluates infrared intensities including electrical anharmonicity, and provides a GUI/spectral viewer. The authors also describe an interface that accepts externally generated configuration lists, including a quantum-sampling proof-of-concept for water using a boson-to-qubit encoding, Trotterized time evolution, and simulated measurement bitstrings. Validation is four-tiered: VSCF and VCI against Crystal23 water data (0.001-0.01 cm-1 agreement), SA-VCI against full VCI (numerical equivalence), S-VCI variational convergence, and harmonic intensities against ORCA. The central claims are that ViBra is numerically correct, that S-VCI reproduces full VCI to within a few cm-1 at reduced cost, and that the quantum-seeded workflow works as an interface. The quantum results explicitly disclaim hardware execution and quantum advantage.

Significance. If the validation gaps are closed, ViBra would be a useful, reproducible open-source contribution to anharmonic vibrational spectroscopy: it provides a GUI, a selected-CI scheme based on Epstein-Nesbet PT2, symmetry-adapted block diagonalization for Abelian groups, and a natural interface for sample-based quantum-seeded VCI. The paper's strengths include open code (GitHub), a Zenodo data archive with inputs and outputs, explicit disclosure that the quantum workflow is simulator-only, and a four-tier validation strategy that goes beyond self-consistency by benchmarking against Crystal23 and ORCA. The significance is moderate: the core numerical engine appears sound, but the generality of the S-VCI and full-quartic-force-field claims is not yet established by the benchmarks provided.

major comments (3)
  1. [§2.4, Eq. (19); §5.1, Step 3; §6.1] All validation runs (SA-VCI, S-VCI, and the H2O quantum workflow) use semiquartic force fields, defined in Step 3 as cubic constants plus quartic terms with at least two repeated mode indices. Terms with all-distinct quartic indices (φ_ijkl, i<j<k<l), which Eq. (2) explicitly includes and Eq. (19) claims to implement, are never exercised. A bug in that code path would go undetected, and the demonstrated S-VCI accuracy on semiquartic PES does not transfer automatically. Please add at least one benchmark with a full quartic force field—e.g., water with complete φ_ijkl compared against Crystal23 or another reference—and clarify whether ORCA .vpt2 output typically contains all-distinct quartic constants; if not, state that this advertised capability is dormant.
  2. [§5.2, Table 4; §5.1, Step 4] The claim that S-VCI reproduces full VCI to within 1-5 cm-1 is supported only by the ethylene example at NQUANT=6. Step 4 reports monotonic variational lowering for the whole test set, but monotonicity alone does not quantify accuracy; no S-VCI versus full-VCI energy differences are given for water, HFCO, N2H4, or trans-N2H2. This limits the generality of the S-VCI claim. Please include S-VCI/full-VCI error statistics for at least one additional molecule (e.g., water at NQUANT=6-8) or explicitly scope the accuracy claim to ethylene.
  3. [§5.2, Fig. 2; §7] The paper never compares computed anharmonic frequencies or intensities to measured values for any molecule; the only experimental comparison is a qualitative ethylene overlay in Fig. 2. Cross-code agreement (Crystal23, ORCA) and internal consistency (SA-VCI vs full VCI) establish numerical correctness but not that the quartic-force-field workflow is 'physically faithful' in the spectroscopic sense claimed in Section 7. A quantitative comparison of at least a few fundamentals and overtones/combinations for water or ethylene against experimental gas-phase data (frequencies and, where available, relative intensities) would substantially strengthen the paper.
minor comments (4)
  1. [§5.2, Table 4 versus text] Table 4 states 'All calculations used 8 OpenMP threads,' but the discussion of SA-VCI scalability refers to 'all 16 threads' and thread saturation. Reconcile the thread count or clarify the hardware/thread configuration for each timing.
  2. [§2.1/§5.1] The term 'semiquartic' is introduced in Step 3 but should be defined in Section 2.1 where Eq. (2) presents the full quartic expansion, since the distinction is central to the validation scope.
  3. [§5.2/§6.1] In Figure 5 and the surrounding text, configuration labels such as (0,2,0) and (5,0,0) are understandable in context, but the mode ordering for water's three normal modes should be stated explicitly in the figure caption or text.
  4. [Eq. (33)] The intensity normalization uses Ecutoff with a default of 4500 cm-1; clarify in the text whether this is a display-only threshold and that absolute intensities require source modification, which is already mentioned but could be more prominent.

Circularity Check

1 steps flagged · score 2.0 of 10

Core VSCF/VCI/SA-VCI/S-VCI derivation is externally validated and self-contained; only minor self-citation in the simulator-based quantum-seeding proof-of-concept (refs 39-40), which is non-load-bearing for the main results.

  1. self citation load bearing [Section 6 'Workflow Validation for H2O' (after Eq. 38); Code Availability statement; Refs. 39-40]
    "The quantum-facing components used in this proof of concept are implemented outside the main ViBra code base. In particular, the routines for modal-to-qubit mapping, Pauli-operator construction, and Trotterized time evolution follow the implementation provided in [39,40]. These external routines are used only to generate the qubit Hamiltonian, fragmented evolution operators, quantum circuits, and simulated samples. ... All quantum-facing calculations in this study were performed using a simulator; no quantum hardware was used."

    The hybrid-workflow claim that 'a quantum sampling algorithm provides the seed' is demonstrated only with the authors' own prototypes (refs 39-40: Ham-Vib and AlgorithmQ), with no independent external validation or hardware execution. The demonstration that ViBra integrates 'externally generated vibrational configurations' is therefore supported by the authors' own simulator-to-ViBra chain. The circularity is partial and peripheral: the paper explicitly calls it a simulator-based interface test, disclaims any SQD/SKQD benchmark, and the accurate energies at MAXSCI=1-3 come from ViBra's classical EN-PT2 enlargement rather than seed quality. The core VSCF/VCI/SA-VCI/S-VCI correctness claims rest on external Crystal23 comparison and genuine variational convergence, so this self-citation does

full rationale

Walking the derivation chain: (1) VSCF and full-VCI correctness are validated against Crystal23 water (B3LYP/6-31G*) with force-field data taken from the Crystal23 tutorial; this is a code-to-code check against an independent program, so the central 'energies are correct' claim does not reduce to ViBra's own inputs. (2) SA-VCI: Section 2.6.3 states 'No approximation is introduced: the symmetry-adapted VCI is exactly equivalent to the full VCI for the correct group assignment.' The Step-3 comparison is therefore an implementation self-check of block diagonalization — disclosed and appropriate for a code paper, not a disguised prediction. (3) S-VCI: EN-PT2 screening (Eq. 22) ranks configurations, but the reported energies are variationally rediagonalized eigenvalues; monotonic decrease with MAXSCI and agreement to 1-5 cm-1 (Table 4) are genuine convergence results with no parameter fitted to full-VCI energies. (4) Quantum-seeded H2O: seeds come from the authors' own simulator prototypes (refs 39-40); the paper is transparent that no hardware was used and frames the result as an interface test, so the only self-referential element is the seed-generation chain, which is minor and not load-bearing for the externally validated core. Separately, all benchmarks use semiquartic force fields (cubic terms plus quartic terms with repeated indices), so all-distinct quartic couplings are left unexercised; this is an unvalidated-feature/correctness risk, not circularity, and does not raise the score. Overall, the derivation is self-contained against external benchmarks; score 2 reflects one minor, non-load-bearing self-citation.

Assumptions & free parameters 5 free parameters · 6 assumptions · 0 invented entities

The paper introduces no new physical particles, forces, or conserved quantities. Its assumptions are standard domain approximations for quartic-force-field VCI plus a user-tuned configuration-selection parameter and a Trotterized simulator protocol for the quantum-seeding demonstration.

free parameters (5)
  • MAXSCI N_sel (selected configurations per reference state) = default 100; tested 50-300 for ethylene; 1-3 per root for H2O
    Controls S-VCI active-space size and reported accuracy; paper states the optimal value is molecule-dependent and should be calibrated.
  • NQUANT (maximum total quanta) = 2-6 for ethylene; 2-12 for H2O
    VCI truncation level; convergence is assessed practically, not strictly, and affects all reported energies.
  • NEXPAN (HO basis functions per mode) = 10 for validation/ethylene; 15 for H2O
    VSCF modal basis size chosen by hand; results depend on this expansion.
  • Ecutoff (intensity normalization threshold) = default 4500 cm-1
    Reported relative intensities are normalized using only transitions below this cutoff, so displayed intensities depend on this choice.
  • Trotter steps and time step for quantum sampling = r=4, delta=0.1 (physical step 0.531 ps), 1000 samples per circuit
    The quantum-generated seed depends on the evolution protocol; no sensitivity study is reported.
assumptions (6)
  • domain assumption Born-Oppenheimer separation and neglect of rotation-vibration coupling and Watson terms (J=0)
    Vibrational Hamiltonian Eq. (1) in normal coordinates; standard for semi-rigid molecules but sets the physical problem.
  • domain assumption Taylor expansion of the PES truncated at fourth order (Eq. 2)
    All matrix elements are evaluated in closed form; benchmarks use semiquartic force fields, and force-field accuracy is not tested against experimental anharmonic spectra.
  • standard math Ground-state VSCF modals form an orthonormal one-mode basis with parity inherited from harmonic oscillators
    Eqs. (16)-(17) and Eq. (25) rely on modal orthonormality and parity structure for the VCI expansion and symmetry blocking.
  • domain assumption Epstein-Nesbet PT2 screening identifies important configurations (Eq. 22)
    Used to rank external configurations; no rigorous error bound is provided, so N_sel must be calibrated per molecule.
  • ad hoc to paper Boson-to-qubit mapping and first-order Trotterized evolution give valid sampled configuration spaces
    Eqs. (35)-(37): the H2O seed depends on the chosen mapping, fragmentation, Trotter steps, and time step; no convergence analysis is given.
  • domain assumption ORCA VPT2 output provides accurate force constants and dipole derivatives
    All electronic-structure inputs are taken from ORCA vpt2 files; no independent electronic-structure benchmark is performed.

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Cite this review

Pith. "Pith review of ViBra: Configuration Interaction for Anharmonic Vibrational Spectroscopy and Quantum-Sampled Configuration Spaces." pith.science (2026). https://pith.science/paper/BMPL2P6N

@misc{pith2026260722850,
  author       = {Pith},
  title        = {Pith review of: ViBra: Configuration Interaction for Anharmonic Vibrational Spectroscopy and Quantum-Sampled Configuration Spaces},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/BMPL2P6N}},
  note         = {Machine review of arXiv:2607.22850}
}
read the original abstract

Quantum-centric workflows are a promising route to improving the accuracy of property predictions in computational chemistry and materials science. By integrating quantum sampling algorithms with classical solvers, electronic structure calculations have recently demonstrated their potential even on noisy intermediate-scale quantum devices. In principle, the method of Vibrational Configuration Interaction (VCI) is suitable for integration with quantum sampling algorithms as well. However, demonstrations of computational workflows for quantum-centric, vibrational property predictions are still lacking. Here, we introduce a methodology for performing anharmonic vibrational structure calculations that can be deployed in a hybrid, quantum-classical mode. Starting from a quartic force field, the approach combines a Vibrational Self-Consistent Field (VSCF) with VCI in either Full, Selected (S-VCI), or Symmetry-Adapted (SA-VCI) mode. In S-VCI, an Epstein-Nesbet perturbative screening significantly reduces the configuration space while retaining high predictive accuracy. A state-list input enables the integration of externally generated vibrational configurations as a seed space. As a proof-of-concept, we demonstrate a hybrid, quantum-classical computational workflow, in which a quantum sampling algorithm provides the seed. Our vibrational wave function analysis package ViBra, equipped with a graphical interface, is available at https://github.com/raphafe96/ViBra.

Figures

Figures reproduced from arXiv: 2607.22850 by the authors.

Figure 1
Figure 1. Graphical interface of ViBra, showing the capability to directly load ORCA VPT2 output files, generate input files, and execute the code [PITH_FULL_IMAGE:figures/full_fig_p022_1.png] view at source ↗
Figure 2
Figure 2. Dedicated ViBra spectrum visualizer, highlighting the capability to directly compare HO, VSCF, and VCI calculations with experimental data, while seamlessly analyzing the peak composition associated with each assigned mode. The displayed results correspond to the ethy￾lene molecule, where the full VCI method was applied including up to 6 quanta, and 10 HO functions per mode were used in the VSCF calculation. Experim… view at source ↗
Figure 3
Figure 3. Normal mode animator, featuring the ability to display force vectors and symmetry [PITH_FULL_IMAGE:figures/full_fig_p025_3.png] view at source ↗
Figures from the paper (3 more)
Figure 4
Figure 4. Figure 4: Quantum–classical workflow connecting ViBra (green) to quantum vibrational spec￾troscopy algorithms. The quantum-facing part of the workflow (yellow) maps the vibrational Hamiltonian to qubit operators and uses fragmentation and Trotterized time evolution to gen￾erate …
Figure 5
Figure 5. Figure 5: Signed energy deviation, for the water molecule as a function of the maximum total [PITH_FULL_IMAGE:figures/full_fig_p044_5.png]
Figure 6
Figure 6. Figure 6: Absolute dominant configuration coefficients for the [PITH_FULL_IMAGE:figures/full_fig_p045_6.png]

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Works this paper leans on

56 extracted references · 5 canonical work pages

  1. [1]

    Abernethy and Gareth M

    Colin D. Abernethy and Gareth M. Codd and Mark D. Spicer and Michelle K. Taylor , title =. 2003 , volume =

    2003

  2. [2]

    Arduengo, III, Anthony J. and H. V. Rasika Dias and Richard L. Harlow and Michael Kline , title =. 1992 , volume =

    1992

  3. [3]

    and Siegfried F

    Arduengo, III, Anthony J. and Siegfried F. Gamper and Joseph C. Calabrese and Fredric Davidson , title =. 1994 , volume =

    1994

  4. [4]

    and Zuccaccia, Daniele and Kovacevic, Anes and Chianese, Anthony R

    Appelhans, Leah N. and Zuccaccia, Daniele and Kovacevic, Anes and Chianese, Anthony R. and Miecznikowski, John R. and Macchioni, Aleco and Clot, Eric and Eisenstein, Odile and Crabtree, Robert H. , title =. 2005 , volume =

    2005

  5. [5]

    Communication from the European Commission to the European Council and the European Parliament: 20 20 by 2020: Europe's climate change opportunity , year =

    2020

  6. [6]

    Friedman-Hill , booktitle =

    E. Friedman-Hill , booktitle =. Writing Rules in Jess , edition =

  7. [7]

    1-(Alkylsubstituted phenyl)imidazoles useful in ACTH reverse assay , type =

    Johnson, Alexander Lawrence , organization =. 1-(Alkylsubstituted phenyl)imidazoles useful in ACTH reverse assay , type =

  8. [8]

    M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and Montgomery and Jr. and J. A. and T. Vreven and K. N. Kudin and J. C. Burant and J. M. Millam and S. S. Iyengar and J. Tomasi and V. Barone and B. Mennucci and M. Cossi and G. Scalmani and N. Rega and G. A. Petersson and H. Nakatsuji and M. Hada and M...

    2004

Show all 56 references
  1. [9]

    Angel Abarca and Pilar G\'omez-Sal and Avelino Mart\'in and Miguel Mena and Josep Mar\'ia Poblet and Carlos Y\'elamos , title =. Inorg. Chem. , year =

  2. [10]

    Barone , title =

    V. Barone , title =. J. Chem. Phys. , year =

  3. [11]

    Bloino , title =

    J. Bloino , title =. J. Phys. Chem. A , year =

  4. [12]

    J. M. Bowman , title =. J. Chem. Phys. , year =

  5. [13]

    R. B. Gerber and M. A. Ratner , title =. Chem. Phys. Lett. , year =

  6. [14]

    Christiansen , title =

    O. Christiansen , title =. J. Chem. Phys. , year =

  7. [15]

    J. M. Bowman and T. Carrington and H.-D. Meyer , title =. Mol. Phys. , year =

  8. [16]

    Christiansen , title =

    O. Christiansen , title =. Phys. Chem. Chem. Phys. , year =

  9. [17]

    Rauhut , title =

    G. Rauhut , title =. J. Chem. Phys. , year =

  10. [18]

    Neff and G

    M. Neff and G. Rauhut , title =. J. Chem. Phys. , year =

  11. [19]

    Mathea and G

    T. Mathea and G. Rauhut , title =. J. Comput. Chem. , year =

  12. [20]

    Mathea and T

    T. Mathea and T. Petrenko and G. Rauhut , title =. J. Comput. Chem. , year =

  13. [21]

    Erba and J

    A. Erba and J. Maul and M. Ferrabone and R. Dovesi and M. R\'erat and P. Carbonni\`ere , title =. J. Chem. Theory Comput. , year =

  14. [22]

    Carbonni\`ere and A

    P. Carbonni\`ere and A. Erba and F. Richter and R. Dovesi and M. R\'erat , title =. J. Chem. Theory Comput. , year =

  15. [23]

    Sibaev and D

    M. Sibaev and D. L. Crittenden , title =. Comput. Phys. Commun. , year =

  16. [24]

    Garnier and M

    R. Garnier and M. Odunlami and V. Le Bris and D. B\'egu\'e and I. Baraille and O. Coulaud , title =. Comput. Phys. Commun. , year =

  17. [25]

    Le Bris and M

    V. Le Bris and M. Odunlami and D. B\'egu\'e and I. Baraille and O. Coulaud , title =. Phys. Chem. Chem. Phys. , year =

  18. [26]

    J. H. Fetherolf and T. C. Berkelbach , title =. J. Chem. Phys. , year =

  19. [27]

    A. U. Bhatty and K. R. Brorsen , title =. Mol. Phys. , year =

  20. [28]

    and Berkelbach, Timothy C

    Tran, Henry K. and Berkelbach, Timothy C. , year =. Vibrational heat-bath configuration interaction with semistochastic perturbation theory using harmonic oscillator or VSCF modals , volume =. J. Chem. Phys. , publisher =. doi:10.1063/5.0172702 , number =

    doi

  21. [29]

    Neese and F

    F. Neese and F. Wennmohs and U. Becker and C. Riplinger , title =. J. Chem. Phys. , year =

  22. [30]

    Neese , title =

    F. Neese , title =. WIREs Comput. Mol. Sci. , year =

  23. [31]

    P. H. C. Eilers , title =. Anal. Chem. , year =

  24. [32]

    and Mitoli, D

    Erba, A. and Mitoli, D. , title =

  25. [33]

    1964 , howpublished =

    Infrared Spectrum of Ethylene (C2H4) , author =. 1964 , howpublished =

    1964

  26. [34]

    and Takita, Maika and Tran, Minh C

    Robledo-Moreno, Javier and Motta, Mario and Haas, Holger and Javadi-Abhari, Ali and Jurcevic, Petar and Kirby, William and Martiel, Simon and Sharma, Kunal and Sharma, Sandeep and Shirakawa, Tomonori and Sitdikov, Iskandar and Sun, Rong-Yang and Sung, Kevin J. and Takita, Maik...

  27. [35]

    and Bertels, Luke and Claudino, Daniel and Fuller, Bryce and Groszkowski, Peter and Humble, Travis S

    Yu, Jeffery and Robledo Moreno, Javier and Iosue, Joseph T. and Bertels, Luke and Claudino, Daniel and Fuller, Bryce and Groszkowski, Peter and Humble, Travis S. and Jurcevic, Petar and Kirby, William and Maier, Thomas A. and Motta, Mario and Pokharel, Bibek and Seif, Alireza ...

  28. [36]

    and Chong, Frederic T

    Alexeev, Yuri and Amsler, Maximilian and Barroca, Marco Antonio and Bassini, Sanzio and Battelle, Thomas and Camps, Daan and Casanova, David and Choi, Yudong J. and Chong, Frederic T. and Chung, Chia and Codella, Claudio and C. Quantum-Centric Supercomputing for Materials Scie...

    2024

  29. [37]

    Sawaya, Nicolas P. D. and Huh, Joonsuk , title =. The Journal of Physical Chemistry Letters , year =

  30. [38]

    and Baiardi, Alberto and Reiher, Markus and Tavernelli, Ivano , title =

    Ollitrault, Pauline J. and Baiardi, Alberto and Reiher, Markus and Tavernelli, Ivano , title =. Chemical Science , year =

  31. [39]

    , title =

    Malpathak, Shreyas and Das Kallullathil, Sangeeth and Loaiza, Ignacio and Fomichev, Stepan and Arrazola, Juan Miguel and Izmaylov, Artur F. , title =. arXiv preprint arXiv:2508.11865 , year =. 2508.11865 , archivePrefix =

  32. [40]

    Sawaya, Nicolas P. D. and Marti-Dafcik, Daniel and Ho, Yang and Tabor, Daniel P. and Bernal Neira, David E. and Magann, Alicia B. and Premaratne, Shavindra and Dubey, Pradeep and Matsuura, Anne and Bishop, Nathan and de Jong, Wibe A. and Benjamin, Simon and Parekh, Ojas and Tu...

  33. [41]

    , title =

    Barroca, Marco A. , title =. 2026 , howpublished =

    2026

  34. [42]

    , title =

    Duriez, Alan C. , title =. 2026 , howpublished =

    2026

  35. [43]

    2026 , howpublished =

    Ligorio, Raphael and Coauthors , title =. 2026 , howpublished =

    2026

  36. [44]

    Malpathak, Shreyas and Kallullathil, Sangeeth Das and Izmaylov, Artur F. , year=. Simulating Vibrational Dynamics on Bosonic Quantum Devices , volume=. The Journal of Physical Chemistry Letters , publisher=. doi:10.1021/acs.jpclett.4c03480 , number=

    doi

  37. [45]

    and Carrington, Tucker , title =

    Light, John C. and Carrington, Tucker , title =. Adv. Chem. Phys. , editor =. 2000 , doi =

    2000

  38. [46]

    Anharmonic Vibrational States of Solids from

    Erba, Alessandro and Maul, Jefferson and Ferrabone, Matteo and Carbonni. Anharmonic Vibrational States of Solids from. J. Chem. Theory Comput. , volume =. 2019 , doi =

    2019

  39. [47]

    and Barroca, Marco A

    Ligorio, Raphael and Duriez, Alan C. and Barroca, Marco A. , title =. 2026 , howpublished =. doi:10.5281/zenodo.XXXXXXX , url =

    2026 doi

  40. [48]

    2023 , eprint=

    Decomposition Algorithm of an Arbitrary Pauli Exponential through a Quantum Circuit , author=. 2023 , eprint=

    2023

  41. [49]

    Quantum-centric computation of molecular excited states with extended sample-based quantum diagonalization , volume=

    Barison, Stefano and Robledo Moreno, Javier and Motta, Mario , year=. Quantum-centric computation of molecular excited states with extended sample-based quantum diagonalization , volume=. Quantum Science and Technology , publisher=. doi:10.1088/2058-9565/adb781 , number=

    doi

  42. [50]

    and Sharma, Vidushi and Neumann Barros Ferreira, Rodrigo and Na, Young-Hye and Giammona, Maxwell and Mezzacapo, Antonio and Wunsch, Benjamin and Steiner, Mathias B

    Barroca, Marco Antonio and Gujarati, Tanvi P. and Sharma, Vidushi and Neumann Barros Ferreira, Rodrigo and Na, Young-Hye and Giammona, Maxwell and Mezzacapo, Antonio and Wunsch, Benjamin and Steiner, Mathias B. , title =. Scientific Reports , year =. doi:10.1038/s41598-026-582...

    doi

  43. [51]

    Duriez, Alan and Carvalho, Pamela C. and Barroca, Marco Antonio and Zipoli, Federico and Jaderberg, Ben and Neumann Barros Ferreira, Rodrigo and Sharma, Kunal and Mezzacapo, Antonio and Wunsch, Benjamin and Steiner, Mathias , title =. npj Computational Materials , year =. doi:...

    doi

  44. [52]

    Kanno, Keita and Kohda, Masaya and Imai, Ryosuke and Koh, Sho and Mitarai, Kosuke and Mizukami, Wataru and Nakagawa, Yuya O. , year=. Quantum-selected configuration interaction: Classical diagonalization of Hamiltonians in subspaces selected by quantum computers , volume=. Phy...

    doi

  45. [53]

    , title =

    Epstein, Paul S. , title =. Phys. Rev. , year =

  46. [54]

    Nesbet, R. K. , title =. Proc. R. Soc. London, Ser. A , year =

  47. [55]

    Adaptive vibrational configuration interaction (A-VCI): <i>A posteriori</i> error estimation to efficiently compute anharmonic IR spectra , volume =

    Garnier, Romain and Odunlami, Marc and Le Bris, Vincent and Bégué, Didier and Baraille, Isabelle and Coulaud, Olivier , year =. Adaptive vibrational configuration interaction (A-VCI): <i>A posteriori</i> error estimation to efficiently compute anharmonic IR spectra , volume =....

    doi

  48. [56]

    A-VCI: A flexible method to efficiently compute vibrational spectra , volume =

    Odunlami, Marc and Le Bris, Vincent and Bégué, Didier and Baraille, Isabelle and Coulaud, Olivier , year =. A-VCI: A flexible method to efficiently compute vibrational spectra , volume =. J. Chem. Phys. , publisher =. doi:10.1063/1.4984266 , number =

    doi

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Reviewed August 1, 2026 · model on record in the stance chip above.