Pith. sign in

REVIEW 3 major objections 5 minor 24 references

Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications

T0 review · 3 major / 5 minor · reviewed 2026-08-15 · deepseek-v4-flash

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

Pith's one-line read Multireference embedding reaches real crystal defects

desk verdict Useful, well-written Account of multireference DMET and LASSCF; the main weakness is Table 1's unexamined VEE outliers, which should be fixed before publication. read the letter →

arxiv 2505.13394 v2 pith:OE4OYNUD submitted 2025-05-19 physics.chem-ph quant-ph

Shreya Verma , Abhishek Mitra , Qiaohong Wang , Ruhee D'Cunha , Bhavnesh Jangid , Matthew R. Hennefarth , Valay Agarawal , Leon Otis
show 3 more authors
Soumi Haldar Matthew R. Hermes Laura Gagliardi
This is my paper · ORCID
classification physics.chem-phquant-ph
keywords densitymatrixembeddingtheorymultireferencemethodslocalizedactivespaceself-consistentfieldpointdefectsinsolidsquantumcomputingforchemistrystrongelectroncorrelationverticalexcitationenergiesfragment-basedalgorithms
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

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

The reading

This review argues that density matrix embedding theory (DMET) and localized active space self-consistent field (LASSCF) methods have crossed from model systems into realistic applications: point defects in diamond and MgO, spin defects, adsorbates on surfaces, and bond dissociations. The payoff would be a way to apply expensive multireference treatments to large molecules and extended materials by solving only a small embedded fragment. The paper also makes the case that quantum-computer solvers can recover the inter-fragment correlation that fragment methods omit, potentially extending multireference chemistry beyond the limits of classical active-space calculations.

What carries the argument

The load-bearing object is the Schmidt decomposition of a mean-field wave function into fragment and bath states: after localizing orbitals, the coefficient tensor of the full wave function is singular-value decomposed, and the embedding Hamiltonian is built from the fragment with at most one bath state per fragment orbital. For periodic systems the same construction is done with maximally localized Wannier functions. In the fragmentation route, the central object is the LASSCF wave function, a variational product of fragment active-space wave functions times a closed-shell determinant, which provides a multireference starting point that quantum algorithms then improve with a unitary coupled cluster or Krylov ansatz.

What would settle it

Pick a defect such as the neutral oxygen vacancy in MgO and compute its vertical excitation energy with an independent non-embedding periodic multireference method in the same supercell, then compare with the linearly extrapolated DMET value; a disagreement larger than the spread of the experimental references quoted in the paper's Table 1 would show the extrapolation cannot be trusted.

Watch

Extended reading notes

Core claim

The paper's central claim is that a multireference treatment no longer requires a full-system active space. DMET constructs a small embedding Hamiltonian by projecting the full Hamiltonian onto a fragment plus a bath of states obtained from the Schmidt decomposition of a mean-field wave function, and this embedding can be solved with CASSCF, NEVPT2, or MC-PDFT. Applied periodically, these embedded solvers give vertical excitation energies for defect centers such as the nitrogen-vacancy center in diamond, the neutral silicon-vacancy defect, and oxygen vacancies in MgO, with values extrapolated to the non-embedding limit. On the fragmentation side, LASSCF partitions the system into unentangled local active spaces, and quantum algorithms such as LAS-UCCSD, its selected variant, and quantum Krylov methods add back the missing inter-fragment correlation. The review's conclusion is that these classical and quantum embedding routes expand the practical reach of multireference methods in chemistry and materials.

Load-bearing premise

The central claim rests on the benchmarks and on the linear extrapolation that estimates what an embedded calculation would give as the fragment grows to cover the whole crystal; if those reference values or extrapolations are unrepresentative, the case for realistic, reliable application weakens.

Editorial extensions

If this is right

  • Defect vertical excitation energies in crystals can be obtained from embedded multireference solvers by extrapolating to the non-embedding limit, giving a practical workflow for color centers and spin defects.
  • DME-PDFT, needing only one- and two-particle reduced density matrices, offers a lower-cost multireference embedding that is less sensitive to the embedded fragment size than NEVPT2-DMET.
  • For systems with several separate correlated regions, LASSCF gives a variational reference that multi-fragment CAS-DMET cannot produce reliably, and state interaction or perturbation theory can recover the missing correlation classically.
  • Quantum algorithms initialized from LASSCF, including LAS-UCCSD and selected variants, recover inter-fragment correlation in dimers such as the chromium dimer and can reach chemical accuracy with a small fraction of the UCC parameters.
  • Multi-state versions of the embedded solvers will be needed before the approach can describe conical intersections and avoided crossings in extended systems.

Reading between the lines

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

  • If the extrapolation procedure is robust, the workflow becomes a screening tool for point-defect qubits: computing a handful of supercell embedded calculations could rank candidate defects by their vertical excitation energies before experimental growth.
  • The LASSCF-initiated quantum algorithms suggest a near-term route to magnetic coupling constants on noisy hardware, because the fragment states provide a high-overlap reference that reduces the required circuit depth.
  • A head-to-head comparison of DMET, DME-PDFT, and quantum-defect embedding on the same defect set would settle which embedding strategy deserves standardization; the review identifies benchmarking as a priority but does not perform it.
Share X Bluesky LinkedIn Reddit HN

Signed reviews

No signed human review yet.

Editorial analysis

A structured set of objections, weighed in public.

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

Referee Report

3 major / 5 minor

Summary. This Account-style review surveys recent progress in multireference density matrix embedding and localized active space methods, with an emphasis on applications to strongly correlated molecules, point defects in solids, and the extension of these ideas to quantum computers. The paper covers density matrix embedding theory (DMET) and its periodic variants, multireference solvers such as CASSCF, NEVPT2, and MC-PDFT within DMET, the localized active space self-consistent field (LASSCF) method and its post-LAS variants (LASSI, LAS-UCCSD, LAS-USCCSD, LAS-QKSD, LAS-nuVQE), and summarizes vertical excitation energies for defects in diamond, MgO, and AlN. The central claim is that these methods have moved from model systems to realistic applications and that combining embedding with quantum solvers can extend the reach of multireference methods.

Significance. If the reported results are accurate, this is a useful and timely Account: it brings together the formalism of DMET, periodic embedding, localized active space treatments, and quantum-computing adaptations in one accessible narrative. The paper is clearly written, covers the relevant method families, and includes several helpful figures and tables. Its main strength is the breadth of the survey, spanning classical and quantum algorithms for strongly correlated systems. However, the practical-readiness message rests on a small set of benchmark numbers, and the reliability of those numbers is not established within the review. A reader cannot tell from the manuscript whether the deviations in Table 1 are algorithmic errors, extrapolation uncertainties, or mismatches between vertical excitation energies and experimental zero-phonon-line data. The review would be significantly stronger if it provided error estimates and a more critical discussion of these discrepancies.

major comments (3)
  1. [Sec. 2.3, Table 1] Table 1 is the primary evidence for the claim that periodic CAS-DMET and NEVPT2-DMET provide reliable vertical excitation energies for realistic defects, but several entries deviate from the quoted experimental/reference values by more than 1 eV with no discussion. Examples include SiV0 T0→T2 (2.44/2.47 eV vs 1.31 eV), T0→T4 (3.16/2.61 eV vs 1.79 eV), NV- 3A2→1A1 (2.96/1.56 eV vs 1.76–1.85 eV), and Fe0@AlN 4E→6A1 (1.94/1.46 eV vs 1.30 eV). The table does not state whether the experimental entries are vertical excitation energies, zero-phonon lines, or absorption-band maxima, nor does the surrounding text indicate whether the comparisons are expected to be direct. Without this information the practical-readiness conclusion is not supported as presented.
  2. [Sec. 2.3, Fig. 5 and geometry treatment] The extrapolation to the non-embedding limit shown in Fig. 5(a) is a key step in obtaining the reported numbers, but the manuscript provides no uncertainty estimate for this linear extrapolation, no explicit list of the impurity sizes used, and no sensitivity analysis. Additionally, the text states that the VEEs were computed only at optimized ground-state geometries, and that relaxed excited-state geometries were used only for Fe@AlN and bulk OV0 in MgO; comparing ground-state vertical excitations directly to experimental zero-phonon lines, as Table 1 appears to do for several rows, conflates vertical and adiabatic quantities. The authors should either compare only to appropriate experimental vertical quantities or add a discussion of the expected vibronic corrections.
  3. [Sec. 4, conical intersections and single-state methods] The authors correctly acknowledge that NEVPT2-DMET and DME-PDFT are single-state methods and are inaccurate near conical intersections and avoided crossings. This limitation is stated clearly in the outlook, which is good, but it also narrows the scope of the 'realistic applications' claim: the systems showcased in Table 1 are all treated at ground-state optimized geometries, and the method is presently not applicable to the nonadiabatic regions that are important in the cited nanocrystal recombination problem. The review should make this limitation apparent earlier and in the summary of what has been achieved so far.
minor comments (5)
  1. [Sec. 3, Eq. (11)] The wedge product notation in Eq. (11) is not defined in the text; a brief explanation that it denotes an antisymmetrized product would help readers unfamiliar with the notation.
  2. [Fig. 6 caption] The caption refers to 'Bisdiazing'; this should be 'Bisdiazine'.
  3. [References] Reference 74 contains a typo, 'CCoord. Chem. Rev.' should be 'Coord. Chem. Rev.'; reference 166 contains 'complete activate space' and should be 'complete active space'.
  4. [Fig. 5 caption] The phrase 'the 214 atom-containing supercell' in the caption of Fig. 5 is awkward; please write 'the 214-atom supercell'.
  5. [Sec. 2.3, Table 1] The row label 'FS0@MgO (110)' is unclear; please define the defect notation (presumably an F center) in the table caption or text.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: this is a review that reports previously published benchmarks; no derived prediction reduces by construction to its inputs.

full rationale

This manuscript is an Account/review, not a derivation. Its central claim is that multireference DMET and LASSCF-family methods have progressed from model systems to realistic applications, supported by literature results, including the authors' own prior papers (e.g., refs 163, 164, 165, 175, 177, 178, 208, 213). Citing one's own prior benchmarks in a review is normal and is not circular unless the argument reduces to an unverified self-citation or forbids alternatives. Here, the methods themselves are defined independently (DMET from Knizia/Chan, LASSCF from Hermes/Gagliardi and acknowledged as equivalent to cluster mean-field, MC-PDFT from Gagliardi, Truhlar and co-workers), and the showcased numbers are presented as reported literature results rather than as predictions generated by fitting parameters in this Account. The extrapolations to non-embedding and thermodynamic limits are described qualitatively and referenced to the original papers; while a critical reader might want uncertainties or a fuller comparison with experiment, that is a correctness/transparency concern, not a circularity one. The notable Table 1 cases where CAS-DMET/NEVPT2-DMET deviate from the cited experimental values by more than 1 eV (e.g., SiV0 T0→T2/T0→T3 computed 2.44/2.47 eV vs 1.31 eV) could weaken the practical-readiness claim, but they do not make the derivation circular: the computed values are not constructed to equal those experimental references. No self-definitional step, fitted-input-called-prediction step, or author-imported uniqueness theorem was found. Accordingly, the circularity score is 0.

Assumptions & free parameters 0 free parameters · 3 assumptions · 0 invented entities

No new free parameters or entities are introduced because this is a review. The load-bearing assumptions are the locality of correlation and the feasibility of near-term quantum execution, both flagged in the paper.

assumptions (3)
  • domain assumption The physical/chemical phenomenon of interest is local and can be captured by a small active fragment plus its embedding bath.
    This is the core premise of DMET/LASSCF: the review's entire case for practical applicability assumes that strong correlation is localized. Invoked throughout Section 2.
  • domain assumption A near-term quantum computer can execute the VQE-based fragment algorithms with acceptable fidelity.
    Section 3 discusses LAS-UCC, LAS-USCCSD, and LAS-QKSD as promising, which presumes sufficiently low noise and accurate state preparation. The review itself acknowledges full quantum advantage is not yet achieved.
  • standard math The Schmidt decomposition and singular value decomposition used to construct the DMET bath are valid for the finite-dimensional spaces.
    Equations 2 and 3 rely on standard linear algebra that is well established and not in question.

how reviews work

0 comments
Cite this review

Pith. "Pith review of Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications." pith.science (2026). https://pith.science/paper/OE4OYNUD

@misc{pith2026250513394,
  author       = {Pith},
  title        = {Pith review of: Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: from Model Systems to Realistic Applications},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/OE4OYNUD}},
  note         = {Machine review of arXiv:2505.13394}
}
read the original abstract

One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application to large molecules and extended materials. Quantum embedding offers a promising solution by partitioning complex systems into manageable subsystems. In this review, we highlight recent advances in multireference density matrix embedding and localized active space self-consistent field approaches for complex molecules and extended materials. We discuss both classical implementations and the emerging potential of these methods on quantum computers. By extending classical embedding concepts to the quantum landscape, these algorithms have the potential to expand the reach of multireference methods in quantum chemistry and materials.

Figures

Figures reproduced from arXiv: 2505.13394 by the authors.

Figure 1
Figure 1. Overview of potential applications of density matrix embedding theory across [PITH_FULL_IMAGE:figures/full_fig_p005_1.png] view at source ↗
Figure 2
Figure 2. The general scheme of a DMET calculation involves identifying a region of lo [PITH_FULL_IMAGE:figures/full_fig_p010_2.png] view at source ↗
Figure 3
Figure 3. (a) Binding energy of the CO adsorption on the MgO surface. The deviation [PITH_FULL_IMAGE:figures/full_fig_p012_3.png] view at source ↗
Figures from the paper (5 more)
Figure 4
Figure 4. Figure 4: The periodic supercells studied through CAS-DMET and post-CAS-DMET meth [PITH_FULL_IMAGE:figures/full_fig_p017_4.png]
Figure 5
Figure 5. Figure 5: Linear extrapolation to non-embedding in (a) the 214 atom-containing supercell of [PITH_FULL_IMAGE:figures/full_fig_p018_5.png]
Figure 6
Figure 6. Figure 6: left: Bisdiazing bond stretching potential energy curves with various methods. LASSCF reproduces CASSCF faithfully while multifragment DMET is incorrect. right: Ground state, heterolytic dissociation potential energy scan of monophenylsulfonium cation, inset shows the …
Figure 7
Figure 7. Figure 7: Schematic of a general LAS-UCC algorithm. The system of interest is first sep [PITH_FULL_IMAGE:figures/full_fig_p024_7.png]
Figure 8
Figure 8. Figure 8: Energies for s-trans-butadiene calculated by CASCI, LASSCF, and LAS-UCC. The inset shows the error of LASSCF and LAS-UCC with respect to CASCI. The black dashed line represents the chemical accuracy. LAS-UCC obtains chemical accuracy across the potential energy surface…

Discussion (0). Continue with ORCID to comment.

Reference graph

Works this paper leans on

24 extracted references · 22 canonical work pages

  1. [1]

    T.; Head-Gordon, M

    (1) Bell, A. T.; Head-Gordon, M. Quantum Mechanical Modeling of Catalytic Processes. Annu. Rev. Chem. Biomol. Eng. 2011, 2, 453–477, PMID: 22432627. (2) Krylov, A.; Windus, T. L.; Barnes, T.; Marin-Rimoldi, E.; Nash, J. A.; Pritchard, B.; Smith, D. G. A.; Altarawy, D.; Saxe, P.; Clementi, C.; Crawford, T. D.; Harrison, R. J.; Jha, S.; Pande, V. S.; Head-G...

    arXiv 2011

  2. [2]

    Error sources and performance tests. J. Chem. Theory Comput. 2017, 13, 1081–1093. 34 (52) Karolak, M.; Ulm, G.; Wehling, T.; Mazurenko, V.; Poteryaev, A.; Lichtenstein, A. Double counting in LDA+ DMFT—The example of NiO. J. Electron Spectrosc. Relat. Phenom. 2010, 181, 11–15. (53) Haule, K. Exact double counting in combining the dynamical mean field theor...

    work page 2017

  3. [3]

    mixed basis set embedding. J. Chem. Theory Comput. 2017, 13, 1067–1080. (51) Cheng, J.; Yu, K.; Libisch, F.; Dieterich, J. M.; Carter, E. A. Potential functional em- bedding theory at the correlated wave function level

    work page 2017

  4. [13]

    Variational quantum computation of excited states

    (226) Higgott, O.; Wang, D.; Brierley, S. Variational quantum computation of excited states. Quantum 2019, 3,

    work page 2019

  5. [31]

    N.; Poli, R.; Smith, K

    (74) Harvey, J. N.; Poli, R.; Smith, K. M. Understanding the reactivity of transition metal complexes involving multiple spin states. CCoord. Chem. Rev. 2003, 238, 347–361. (75) Pederson, R.; Wysocki, A. L.; Mayhall, N.; Park, K. Multireference ab initio studies of magnetic properties of terbium-based single-molecule magnets. J. Phys. Chem. A. 2019, 123, ...

    work page 2003

  6. [74]

    Colloquium: Decoherence of solid-state spin qubits: A compu- tational perspective

    (173) Onizhuk, M.; Galli, G. Colloquium: Decoherence of solid-state spin qubits: A compu- tational perspective. Rev. Mod. Phys. 2025, 97, 021001. (174) Jin, Y.; Park, J.; McMillan, M. M.; Ohm, D. D.; Barnes, C.; Pingault, B.; Egerstrom, C.; Huang, B.; Govoni, M.; Heremans, F. J.; others First-Principles Frame- 48 work for the Prediction of Intersystem Cro...

    arXiv 2025

  7. [78]

    (94) Pipek, J.; Mezey, P. G. A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions.J. Chem. Phys. 1989, 90, 4916–4926. (95) Foster, J.; Boys, S. Canonical configurational interaction procedure. Rev. Mod. Phys. 1960, 32,

    work page 1989

  8. [79]

    J.; Aspuru- Guzik, A.; O’Brien, J

    38 (88) Peruzzo, A.; McClean, J.; Shadbolt, P.; Yung, M.-H.; Zhou, X.-Q.; Love, P. J.; Aspuru- Guzik, A.; O’Brien, J. L. A variational eigenvalue solver on a photonic quantum processor. Nat. Commun. 2014, 5 . (89) Ma, H.; Govoni, M.; Galli, G. Quantum Simulations of Materials on Near-Term Quan- tum Computers. npj Comput. Mater. 2020, 6,

    work page 2014

Show all 24 references
  1. [85]

    Quantum Simulations of Fermionic Hamil- tonians with Efficient Encoding and Ansatz Schemes.J

    (90) Huang, B.; Sheng, N.; Govoni, M.; Galli, G. Quantum Simulations of Fermionic Hamil- tonians with Efficient Encoding and Ansatz Schemes.J. Chem. Theory Comput. 2023, 19, 1487–1498, PMID: 36791415. (91) Liu, Y.; Meitei, O. R.; Chin, Z. E.; Dutt, A.; Tao, M.; Chuang, I. L.; ...

    2023

  2. [140]

    (98) Cui, Z.-H.; Zhu, T.; Chan, G. K.-L. Efficient implementation of ab initio quantum embedding in periodic systems: Density matrix embedding theory. J. Chem. Theory Comput. 2020, 16, 119–129. (99) Marzari, N.; Vanderbilt, D. Maximally localized generalized Wannier functions ...

    2020

  3. [156]

    (227) Cadi Tazi, L.; Thom, A. J. Folded spectrum vqe: A quantum computing method for the calculation of molecular excited states. J. Chem. Theory Comput. 2024, 20, 2491–2504. (228) Roggero, A.; Gu, C.; Baroni, A.; Papenbrock, T. Preparation of excited states for nuclear dynami...

    2024

  4. [300]

    On the non-orthogonality problem connected with the use of atomic 39 wave functions in the theory of molecules and crystals

    (96) L¨ owdin, P.-O. On the non-orthogonality problem connected with the use of atomic 39 wave functions in the theory of molecules and crystals. J. Chem. Phys. 1950, 18, 365–375. (97) Pham, H. Q.; Hermes, M. R.; Gagliardi, L. Periodic electronic structure calculations with th...

    1950

  5. [618]

    How many-body perturbation theory (MBPT) has changed quantum chemistry

    (119) Kutzelnigg, W. How many-body perturbation theory (MBPT) has changed quantum chemistry. Int. J. Quantum Chem. 2009, 109, 3858–3884. (120) Cremer, D. Møller–Plesset perturbation theory: From small molecule methods to methods for thousands of atoms. Wiley Interdiscip. Rev. ...

    2009

  6. [960]

    Luminescence of F and F+ centers in magnesium oxide

    (184) Rosenblatt, G.; Rowe, M.; Williams Jr, G.; Williams, R.; Chen, Y. Luminescence of F and F+ centers in magnesium oxide. Phys. Rev. B. 1989, 39, 10309. (185) Goldman, M.; Doherty, M.; Sipahigil, A.; Yao, N.; Bennett, S.; Manson, N.; Kubanek, A.; Lukin, M. Erratum: State-se...

    2015 arXiv

  7. [1952]

    Quantum Computing in the NISQ era and beyond

    (87) Preskill, J. Quantum Computing in the NISQ era and beyond. Quantum 2018, 2,

    2018

  8. [2009]

    J.; Musia l, M

    (122) Bartlett, R. J.; Musia l, M. Coupled-cluster theory in quantum chemistry. Rev. Mod. Phys. 2007, 79, 291–352. (123) ˇCiˇ zek, J.; Paldus, J. Correlation problems in atomic and molecular systems III. Red- erivation of the coupled-pair many-electron theory using the traditi...

    2007

  9. [2422]

    Quantum Algorithm of the Divide-and- Conquer Unitary Coupled Cluster Method with a Variational Quantum Eigensolver

    (203) Yoshikawa, T.; Takanashi, T.; Nakai, H. Quantum Algorithm of the Divide-and- Conquer Unitary Coupled Cluster Method with a Variational Quantum Eigensolver. J. Chem. Theory Comput. 2022, 18, 5360–5373. (204) Ma, H.; Fan, Y.; Liu, J.; Shang, H.; Li, Z.; Yang, J. Divide-and...

    2022 arXiv

  10. [2568]

    D.; Barnes, T

    (44) Goodpaster, J. D.; Barnes, T. A.; Manby, F. R.; Miller, I., Thomas F. Density func- tional theory embedding for correlated wavefunctions: Improved methods for open- shell systems and transition metal complexes. J. Chem. Phys. 2012, 137, 224113. (45) Chulhai, D. V.; Goodpa...

    2012

  11. [2791]

    ˚A.; Rendell, A.; Roos, B

    (140) Malmqvist, P. ˚A.; Rendell, A.; Roos, B. O. The restricted active space self-consistent- field method, implemented with a split graph unitary group approach. J. Phys. Chem. 1990, 94, 5477–5482. (141) Fleig, T.; Olsen, J.; Marian, C. M. The generalized active space concep...

    1990

  12. [4764]

    Mechanism and kinetics of color center formation on epitaxial thin films of MgO

    (180) Kramer, J.; Ernst, W.; Tegenkamp, C.; Pfn¨ ur, H. Mechanism and kinetics of color center formation on epitaxial thin films of MgO. Surf. Sci. 2002, 517, 87–97. (181) Wu, M.-C.; Truong, C. M.; Goodman, D. W. Electron-Energy-Loss-Spectroscopy Studies of Thermally Generated...

    2002

  13. [6895]

    First-Principles Approach to the Elec- tronic Structure of Strongly Correlated Systems: Combining the GW Approximation and Dynamical Mean-Field Theory

    (60) Biermann, S.; Aryasetiawan, F.; Georges, A. First-Principles Approach to the Elec- tronic Structure of Strongly Correlated Systems: Combining the GW Approximation and Dynamical Mean-Field Theory. Phys. Rev. Lett. 2003, 90, 086402. (61) Biermann, S. Dynamical screening eff...

    2003

  14. [7359]

    I.; Katsnelson, M

    (59) Lichtenstein, A. I.; Katsnelson, M. I. Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach. Phys. Rev. B 1998, 57, 6884–

    1998

  15. [9153]

    C.; Blunt, N

    (160) Sun, Q.; Berkelbach, T. C.; Blunt, N. S.; Booth, G. H.; Guo, S.; Li, Z.; Liu, J.; Mc- Clain, J. D.; Sayfutyarova, E. R.; Sharma, S.; Wouters, S.; Chan, G. K.-L. PySCF: The Python-Based Simulations of Chemistry Framework. Wiley Interdiscip. Rev. Comput. 2018, 8, e1340. (1...

    2018 arXiv

  16. [9603]

    The Localized Active Space Method with Unitary Selec- tive Coupled Cluster

    (206) Li, W.; Huang, Z.; Cao, C.; Huang, Y.; Shuai, Z.; Sun, X.; Sun, J.; Yuan, X.; Lv, D. Toward practical quantum embedding simulation of realistic chemical systems on near- term quantum computers. Chem. Sci. 2022, 13, 8953–8962. 52 (207) Taube, A. G.; Bartlett, R. J. New pe...

    2022 arXiv

Pith tools

Reviewed August 15, 2026 · model on record in the stance chip above.