Pith. sign in

REVIEW 5 minor 102 references

Correlation-consistent Gaussian basis sets for copper solids from material-constrained atomic optimization

T0 review · 0 major / 5 minor · reviewed 2026-07-14 · grok-4.5

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

Pith's one-line read MCAO builds correlation-consistent Gaussian bases for copper that stay stable in solids while still enabling complete-basis-set extrapolation.

desk verdict Practical MCAO fix for linear-dependent Cu Gaussian bases, with clean CBS RPA numbers for bulk Cu and CO/Cu(111); soft spots are real but not load-bearing. read the letter →

arxiv 2607.11711 v1 pith:XIIXUS35 submitted 2026-07-13 physics.chem-ph cond-mat.mtrl-sci

Jincheng Yu , Xiaoyu Zhang , Min-Ye Zhang , Yu Cao , Qiming Sun , Hong-Zhou Ye This is my paper
classification physics.chem-phcond-mat.mtrl-sci
keywords Gaussianbasissetscorrelation-consistentbasesmaterial-constrainedatomicoptimizationcoppersolidscomplete-basis-setextrapolationrandom-phaseapproximationCOadsorptionlineardependence
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

Standard molecular Gaussian basis sets fail in metals because their diffuse functions make the overlap matrix nearly singular. This paper introduces material-constrained atomic optimization (MCAO), which keeps ordinary atomic energy minimization as the main objective and adds a penalty on large condition numbers of the overlap matrix in a representative solid. Applied to copper, MCAO produces Dunning-style cc-pVXZ bases (double through quadruple zeta) for all-electron, scalar-relativistic, ECP, and pseudopotential treatments. The bases stay numerically stable for bulk copper and Cu(111) surfaces, recover molecular dimer binding energies and plane-wave bulk properties, and allow complete-basis-set RPA calculations that separate pseudopotential, relativistic, and basis-set errors. The same protocol yields scalar-relativistic all-electron RPA benchmarks for the long-standing CO adsorption site preference on Cu(111).

What carries the argument

Material-constrained atomic optimization (MCAO): the loss L = E_atom + (ε0/κ0) max_M κ(α; M) that regularizes ordinary atomic exponent optimization by a linear penalty on the largest overlap-matrix condition number evaluated for a reference solid (fcc Cu), while retaining Dunning-style valence and polarization hierarchies.

What would settle it

Compute CBS-extrapolated RPA@PBE CO adsorption energies on Cu(111) with an independent all-electron scalar-relativistic method or a fully solid-optimized basis of equal quality; a site-preference energy that differs from the paper’s SFX2C-1e MCAO result by more than ~0.02 eV would falsify the claimed transferability and benchmark quality.

Watch

Extended reading notes

Core claim

Material-constrained atomic optimization produces correlation-consistent Gaussian basis sets for copper that remain numerically stable in periodic solids and surfaces while preserving molecular accuracy and systematic complete-basis-set convergence. With those bases, CBS-extrapolated RPA@PBE calculations supply controlled all-electron scalar-relativistic reference values for bulk copper and for CO adsorption energies on the top and hollow sites of Cu(111).

Load-bearing premise

A condition-number penalty tuned only on bulk face-centered-cubic copper is assumed to keep the bases stable and accurate for copper surfaces and other local environments without destroying correlation consistency.

Editorial extensions

If this is right

  • Gaussian-basis correlated-wavefunction calculations on copper metals and surfaces can now reach the complete-basis-set limit without ad-hoc exponent truncation.
  • Pseudopotential, ECP, and scalar-relativistic errors for bulk copper and CO/Cu(111) can be isolated on a common CBS footing against an all-electron reference.
  • The MCAO protocol supplies a practical route to Dunning-style bases for other transition metals once an analogous solid-state condition-number target is chosen.
  • Cross-code comparisons of the CO adsorption puzzle can use the same MCAO bases to remove basis-set incompleteness as a confounding factor.

Reading between the lines

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

  • If the same condition-number target works for other late 3d metals, MCAO could become a default generator of solid-stable correlation-consistent bases across the transition series.
  • Extending the penalty from the single largest eigenvalue to a soft threshold over the full small-eigenvalue spectrum may further improve stability without extra compactness.
  • The same MCAO bases could serve as the orbital basis for periodic coupled-cluster or quantum Monte Carlo studies of CO/Cu(111), testing whether the RPA site preference survives higher-order correlation.
Share X Bluesky LinkedIn Reddit HN

Editorial analysis

A structured set of objections, weighed in public.

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

Referee Report

0 major / 5 minor

Summary. The manuscript introduces material-constrained atomic optimization (MCAO), which augments standard atomic basis-set optimization with a penalty on the overlap-matrix condition number evaluated for representative solids (Eq. 2). As a proof of concept, Dunning-style MCAO-cc-pVXZ (X = D, T, Q) sets are generated for Cu under all-electron (nonrelativistic and SFX2C-1e), hard/soft ccECP, and small-/large-core GTH-PBE treatments. The sets remain numerically stable for fcc Cu and Cu(111) while recovering molecular Cu2 RPA binding energies (Table I), plane-wave PBE lattice constants/bulk moduli/band structures (Fig. 3), and enabling CBS-extrapolated RPA@PBE benchmarks of bulk Cu and CO adsorption on Cu(111) that isolate pseudopotential, relativistic, and basis-set errors relative to a scalar-relativistic all-electron reference (Figs. 4–5).

Significance. Reliable CBS extrapolation for correlated methods on metals and metal surfaces has long been hindered by linear dependence of diffuse atomic Gaussians. MCAO offers a practical, continuous regularization that largely preserves correlation consistency and atomic character, and the Cu sets immediately supply useful scalar-relativistic all-electron Gaussian-basis RPA benchmarks for the CO/Cu(111) site-preference problem. Strengths include public basis and auxiliary-set files, direct validation against independent PW, molecular cc-pVXZ, NAO, and experimental references, and a controlled multi-Hamiltonian error analysis. The work is a solid, well-executed proof of concept that should be of immediate use to the solid-state correlated-wavefunction community.

minor comments (5)
  1. The abstract and introduction state that the sets remain stable for “Cu solids and surfaces,” yet the κ penalty is evaluated only on bulk fcc Cu (Eq. 2 and SI §III.B). A short explicit statement that surface stability is demonstrated a posteriori (via successful SCF and RPA on CO/Cu(111)) would avoid any ambiguity.
  2. Figure 1 caption and SI Fig. S1: the precise definition of the k-point union used for κ (n_max_k = 5) is clear in the SI but could be summarized in one sentence in the main-text caption for readers who do not consult the SI.
  3. Table I: the def2-TZVP* and pob-TZVP entries usefully illustrate the cost of aggressive truncation; a one-line note that these are literature solid-friendly sets (not MCAO variants) would help non-specialist readers.
  4. SI §VI.E and the main-text discussion of Cao et al.: the sensitivity of DZ/TZ-only extrapolations is important; a brief pointer in the main text to the quantitative difference between CBS(D,T) and CBS(T,Q) would strengthen the argument without lengthening the narrative.
  5. A few typographical inconsistencies appear (e.g., “Y u” spacing in author names, occasional missing spaces around units). These are easily fixed in production.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: MCAO optimizes atomic energies under an external solid-state condition-number constraint; accuracy is validated against independent PW, molecular, and literature benchmarks.

full rationale

The paper's derivation is self-contained and non-circular. MCAO (eq. 2) minimizes atomic HF/MP2 energies while adding a material-dependent penalty on the overlap-matrix condition number κ of fcc Cu; the target κ0 = 10^9 and ε0 scales are user-chosen regularization parameters, not fitted to the later RPA or adsorption observables. The resulting MCAO-cc-pVXZ sets are then tested against independent references: molecular Cu-dimer RPA binding energies from standard cc-pVXZ (Table I), plane-wave PBE lattice constants/bulk moduli/band structures for the same GTH-PBE-sc Hamiltonian (Fig. 3), CBS RPA@PBE structural properties versus PAW/PW literature and experiment (Fig. 4), and CO/Cu(111) adsorption energies versus prior NAO and PW/PAW RPA results (Fig. 5). None of these comparisons is forced by construction from the MCAO loss; polarization exponents remain close to atomic cc-pVXZ (Fig. 2) and condition numbers are controlled (Fig. 1, Table S2) as intended side-effects of the regularization, not as self-referential predictions. Self-citations (e.g., prior GTH-cc-pVXZ work, SFX2C-1e extensions) supply methodological context or computational infrastructure and are not load-bearing uniqueness claims that close a circular loop. The paper is an explicit Cu proof-of-concept with public basis files; its central claims reduce to ordinary optimization-plus-external-validation, not to tautologies or fitted-input renamings.

Assumptions & free parameters 3 free parameters · 4 assumptions · 2 invented entities

The work rests on standard atomic basis-set optimization practice, the empirical observation that κ ≳ 10^9 causes SCF instability, and a small set of user-chosen regularization parameters (κ0, ε0). No new physical entities are postulated; the invented construct is the MCAO procedure itself.

free parameters (3)
  • κ0 (target condition-number scale) = 10^9
    User-selected target (final value 10^9) that sets the strength of the linear-dependence penalty; chosen by progressive reduction from the input basis κ.
  • ε0 (energy-scale prefactors) = 1 / 0.1 / 0.01 mEh
    Fixed to 1, 0.1, 0.01 mEh for valence, 4p, and polarization sets respectively to match characteristic atomic energy scales while protecting correlation consistency.
  • valence primitive set sizes (per nuclear potential)
    Adjusted by hand (especially d-shell for DZ) so that the most diffuse exponents match across Hamiltonians and RPA bulk errors remain small; listed in Table S2.
assumptions (4)
  • domain assumption Atomic HF/MP2 energy minimization (with frozen [Ar] core) yields transferable valence and polarization exponents for Cu.
    Standard Dunning-style protocol adopted for the E_atom term of the MCAO loss (eq. 1–2).
  • domain assumption Overlap-matrix condition number κ ≳ 10^9 is a reliable indicator of numerical instability in periodic Gaussian calculations.
    Cited from prior solid-state Gaussian literature and used to set the target κ0.
  • ad hoc to paper A single reference solid (fcc Cu at experimental a0) plus the max-κ penalty sufficiently regularizes linear dependence for surfaces and other Cu environments.
    Core design choice of MCAO; transferability is checked only a posteriori on the Cu dimer, bulk, and CO/Cu(111).
  • domain assumption HF atomic natural orbitals are adequate for contracting the valence set of closed-shell 3d10 Cu.
    Justified by minimal multireference character of the atomic ground state; used after exponent optimization.
invented entities (2)
  • material-constrained atomic optimization (MCAO) loss independent evidence
    purpose: Augment atomic energy minimization with a continuous solid-state condition-number penalty so that correlation-consistent bases remain stable in periodic metals.
    Defined by eq. (2); the central methodological contribution of the paper.
  • MCAO-cc-pVXZ basis sets for Cu independent evidence
    purpose: Provide concrete, downloadable Dunning-style bases for all-electron, SFX2C-1e, ccECP, and GTH treatments that enable CBS RPA calculations on Cu solids and surfaces.
    Generated as the proof-of-concept application; exponents and contractions are tabulated and deposited.

how reviews work

0 comments
Cite this review

Pith. "Pith review of Correlation-consistent Gaussian basis sets for copper solids from material-constrained atomic optimization." pith.science (2026). https://pith.science/paper/XIIXUS35

@misc{pith2026260711711,
  author       = {Pith},
  title        = {Pith review of: Correlation-consistent Gaussian basis sets for copper solids from material-constrained atomic optimization},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/XIIXUS35}},
  note         = {Machine review of arXiv:2607.11711}
}
read the original abstract

Correlation-consistent Gaussian basis sets are central to systematic molecular quantum chemistry, but their direct use in periodic solids is often limited by severe linear dependence from diffuse atomically optimized primitives. This problem is particularly acute for metallic and metal-containing systems, where reliable complete-basis-set (CBS) extrapolation is needed for correlated-wavefunction benchmarks. We introduce material-constrained atomic optimization (MCAO), a basis-set optimization framework that preserves the atomic and correlation-consistent character of Gaussian basis sets while penalizing large overlap-matrix condition numbers in representative solids. As a proof of concept, we generate Dunning-style MCAO-cc-pVXZ basis sets (X = D, T, Q) for Cu with all-electron, scalar-relativistic all-electron, effective core potential (ECP), and pseudopotential treatments. The resulting basis sets remain numerically stable for Cu solids and surfaces while reproducing molecular Cu dimer energetics and plane-wave reference properties of bulk Cu. CBS-extrapolated random-phase approximation calculations further enable a controlled assessment of pseudopotential, relativistic, and basis-set errors in bulk Cu and CO adsorption on Cu(111), providing scalar-relativistic all-electron Gaussian-basis benchmarks for the CO adsorption puzzle.

Figures

Figures reproduced from arXiv: 2607.11711 by the authors.

Figure 1
Figure 1. FIG. 1. Basis-set condition number [PITH_FULL_IMAGE:figures/full_fig_p002_1.png] view at source ↗
Figure 2
Figure 2. FIG. 2. Primitive Gaussian exponents of the Cu MCAO-cc-pVQZ basis sets optimized for different nuclear-potential and relativistic treatments, [PITH_FULL_IMAGE:figures/full_fig_p004_2.png] view at source ↗
Figure 3
Figure 3. FIG. 3. PBE lattice constant, bulk modulus, and band structure of [PITH_FULL_IMAGE:figures/full_fig_p005_3.png] view at source ↗
Figures from the paper (2 more)
Figure 4
Figure 4. Figure 4: FIG. 4. RPA@PBE lattice constant (top) and bulk modulus (bottom) of [PITH_FULL_IMAGE:figures/full_fig_p006_4.png]
Figure 5
Figure 5. Figure 5: FIG. 5. (A) Cu(111) surface model and the top and hollow sites for CO adsorption. (B) CBS-extrapolated RPA@PBE adsorption energies [PITH_FULL_IMAGE:figures/full_fig_p006_5.png]

Discussion (0). Sign in to comment.

Reference graph

Works this paper leans on

102 extracted references · 50 canonical work pages

  1. [1]

    Quantum Many-Body Simulations of Catalytic Metal Surfaces

    author author C. Cao , author H. Q. \ Pham , author Z. Guo , author Y. Zhang , author Z. Huang , author X. Wen , author J. Chen ,\ and\ author D. Lv ,\ https://doi.org/10.48550/arXiv.2508.13036 title Quantum many-body simulations of catalytic metal surfaces , \ ( year 2025 ),\ https://arxiv.org/abs/2508.13036 arXiv:2508.13036 [physics.chem-ph] NoStop

    work page Pith review arXiv doi:10.48550/arxiv.2508.13036 2025

  2. [2]

    \ Li , author K

    author author W.-L. \ Li , author K. Chen , author E. Rossomme , author M. Head-Gordon ,\ and\ author T. Head-Gordon ,\ title title Optimized pseudopotentials and basis sets for semiempirical density functional theory for electrocatalysis applications , \ https://doi.org/10.1021/acs.jpclett.1c02918 journal journal J. Phys. Chem. Lett. \ volume 12 ,\ pages...

    work page doi:10.1021/acs.jpclett.1c02918 2021

  3. [3]

    Sun , author T

    author author Q. Sun , author T. C. \ Berkelbach , author N. S. \ Blunt , author G. H. \ Booth , author S. Guo , author Z. Li , author J. Liu , author J. D. \ McClain , author E. R. \ Sayfutyarova , author S. Sharma , author S. Wouters ,\ and\ author G. K.-L. \ Chan ,\ title title Pyscf: the python-based simulations of chemistry framework , \ https://doi....

    doi:10.1002/wcms.1340 2018

  4. [4]

    Sun , author X

    author author Q. Sun , author X. Zhang , author S. Banerjee , author P. Bao , author M. Barbry , author N. S. \ Blunt , author N. A. \ Bogdanov , author G. H. \ Booth , author J. Chen , author Z.-H. \ Cui , author J. J. \ Eriksen , author Y. Gao , author S. Guo , author J. Hermann , author M. R. \ Hermes , author K. Koh , author P. Koval , author S. Lehto...

    doi:10.1063/5.0006074 2020

  5. [5]

    Harl , author L

    author author J. Harl , author L. Schimka ,\ and\ author G. Kresse ,\ title title Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids , \ https://doi.org/10.1103/PhysRevB.81.115126 journal journal Phys. Rev. B \ volume 81 ,\ pages 115126 ( year 2010 ) NoStop

    work page doi:10.1103/physrevb.81.115126 2010

  6. [6]

    Paier , author R

    author author J. Paier , author R. Hirschl , author M. Marsman ,\ and\ author G. Kresse ,\ title title The perdew–burke–ernzerhof exchange-correlation functional applied to the g2-1 test set using a plane-wave basis set , \ https://doi.org/10.1063/1.1926272 journal journal J. Chem. Phys. \ volume 122 ,\ pages 234102 ( year 2005 ) NoStop

    work page doi:10.1063/1.1926272 2005

  7. [7]

    Broqvist , author A

    author author P. Broqvist , author A. Alkauskas ,\ and\ author A. Pasquarello ,\ title title Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels , \ https://doi.org/10.1103/PhysRevB.80.085114 journal journal Phys. Rev. B \ volume 80 ,\ pages 085114 ( ye...

    work page doi:10.1103/physrevb.80.085114 2009

  8. [8]

    \ Ye \ and\ author T

    author author H.-Z. \ Ye \ and\ author T. C. \ Berkelbach ,\ title title Fast periodic Gaussian density fitting by range separation , \ https://doi.org/10.1063/5.0046617 journal journal J. Chem. Phys. \ volume 154 ,\ pages 131104 ( year 2021 a ) NoStop

    doi:10.1063/5.0046617 2021

Show all 102 references
  1. [9]

    \ Ye \ and\ author T

    author author H.-Z. \ Ye \ and\ author T. C. \ Berkelbach ,\ title title Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions , \ https://doi.org/10.1063/5.0064151 journal journal J. Chem. Phy...

    2021 doi

  2. [10]

    author author maki49 ,\ @noop title gth2upf : A one-step script to convert GTH pseudopotentials to UPF format , \ howpublished https://github.com/maki49/gth2upf ( year 2026 ),\ note gitHub repository, accessed July 1, 2026 NoStop

    2026

  3. [11]

    author author G. L. \ Stoychev , author A. A. \ Auer ,\ and\ author F. Neese ,\ title title Automatic generation of auxiliary basis sets , \ https://doi.org/10.1021/acs.jctc.6b01041 journal journal J. Chem. Theory Comput. \ volume 13 ,\ pages 554--562 ( year 2017 ) NoStop

    2017 doi

  4. [12]

    Neese ,\ title title The orca program system , \ https://doi.org/10.1002/wcms.81 journal journal Wiley Interdiscip

    author author F. Neese ,\ title title The orca program system , \ https://doi.org/10.1002/wcms.81 journal journal Wiley Interdiscip. Rev. Comput. Mol. Sci \ volume 2 ,\ pages 73--78 ( year 2012 ) NoStop

    2012 doi

  5. [13]

    Baldereschi ,\ title title Mean-value point in the brillouin zone , \ https://doi.org/10.1103/PhysRevB.7.5212 journal journal Phys

    author author A. Baldereschi ,\ title title Mean-value point in the brillouin zone , \ https://doi.org/10.1103/PhysRevB.7.5212 journal journal Phys. Rev. B \ volume 7 ,\ pages 5212--5215 ( year 1973 ) NoStop

    1973 doi

  6. [14]

    Xing \ and\ author L

    author author X. Xing \ and\ author L. Lin ,\ title title Inverse volume scaling of finite-size error in periodic coupled cluster theory , \ https://doi.org/10.1103/PhysRevX.14.011059 journal journal Phys. Rev. X \ volume 14 ,\ pages 011059 ( year 2024 ) NoStop

    2024 doi

  7. [15]

    author author D. Feller ,\ title title The use of systematic sequences of wave functions for estimating the complete basis set, full configuration interaction limit in water , \ https://doi.org/10.1063/1.464749 journal journal J. Chem. Phys. \ volume 98 ,\ pages 7059--7071 ( y...

    1993 doi

  8. [16]

    Jensen ,\ title title Estimating the hartree---fock limit from finite basis set calculations , \ https://doi.org/10.1007/s00214-005-0635-2 journal journal Theor

    author author F. Jensen ,\ title title Estimating the hartree---fock limit from finite basis set calculations , \ https://doi.org/10.1007/s00214-005-0635-2 journal journal Theor. Chim. Acta \ volume 113 ,\ pages 267--273 ( year 2005 ) NoStop

    2005 doi

  9. [17]

    Karton \ and\ author J

    author author A. Karton \ and\ author J. M. L. \ Martin ,\ title title Comment on: ``estimating the hartree--fock limit from finite basis set calculations'' [ jensen f (2005) theor chem acc 113:267 ] , \ https://doi.org/10.1007/s00214-005-0028-6 journal journal Theor. Chim. Ac...

    2005 doi

  10. [18]

    author author A. J. C. \ Varandas ,\ title title Cbs extrapolation of hartree–fock energy: Pople and dunning basis sets hand-to-hand on the endeavour , \ https://doi.org/10.1039/c8cp07847e journal journal Phys. Chem. Chem. Phys. \ volume 21 ,\ pages 8022--8034 ( year 2019 ) NoStop

    2019 doi

  11. [19]

    Helgaker , author W

    author author T. Helgaker , author W. Klopper , author H. Koch ,\ and\ author J. Noga ,\ title title Basis-set convergence of correlated calculations on water , \ https://doi.org/10.1063/1.473863 journal journal J. Chem. Phys. \ volume 106 ,\ pages 9639--9646 ( year 1997 ) NoStop

    1997 doi

  12. [20]

    Ren , author P

    author author X. Ren , author P. Rinke ,\ and\ author M. Scheffler ,\ title title Exploring the random phase approximation: Application to co adsorbed on cu(111) , \ https://doi.org/10.1103/PhysRevB.80.045402 journal journal Phys. Rev. B \ volume 80 ,\ pages 045402 ( year 2009...

    2009 doi

  13. [21]

    Schimka , author J

    author author L. Schimka , author J. Harl , author A. Stroppa , author A. Gr \"u neis , author M. Marsman , author F. Mittendorfer ,\ and\ author G. Kresse ,\ title title Accurate surface and adsorption energies from many-body perturbation theory , \ https://doi.org/10.1038/nm...

    2010 doi

  14. [23]

    author author S. F. \ Boys \ and\ author F. Bernardi ,\ title title The calculation of small molecular interactions by the differences of separate total energies. some procedures with reduced errors , \ https://doi.org/10.1080/00268977000101561 journal journal Mol. Phys. \ vol...

    1970 doi

  15. [24]

    Neef \ and\ author K

    author author M. Neef \ and\ author K. Doll ,\ title title Co adsorption on the cu(111) surface: A density functional study , \ https://doi.org/10.1016/j.susc.2005.12.036 journal journal Surf. Sci. \ volume 600 ,\ pages 1085--1092 ( year 2006 ) NoStop

    2005 doi

  16. [25]

    Svelle , author C

    author author S. Svelle , author C. Tuma , author X. Rozanska , author T. Kerber ,\ and\ author J. Sauer ,\ title title Quantum chemical modeling of zeolite-catalyzed methylation reactions: Toward chemical accuracy for barriers , \ https://doi.org/10.1021/ja807695p journal jou...

    2009 doi

  17. [26]

    M\" u ller \ and\ author B

    author author C. M\" u ller \ and\ author B. Paulus ,\ title title Wavefunction-based electron correlation methods for solids , \ https://doi.org/10.1039/C2CP24020C journal journal Phys. Chem. Chem. Phys. \ volume 14 ,\ pages 7605--7614 ( year 2012 ) NoStop

    2012 doi

  18. [27]

    author author G. H. \ Booth , author A. Gr\" u neis , author G. Kresse ,\ and\ author A. Alavi ,\ title title Towards an exact description of electronic wavefunctions in real solids , \ https://doi.org/10.1038/nature11770 journal journal Nature \ volume 493 ,\ pages 365--370 (...

    2013 doi

  19. [28]

    Libisch , author C

    author author F. Libisch , author C. Huang ,\ and\ author E. A. \ Carter ,\ title title Embedded correlated wavefunction schemes: Theory and applications , \ https://doi.org/10.1021/ar500086h journal journal Acc. Chem. Res. \ volume 47 ,\ pages 2768--2775 ( year 2014 ) NoStop

    2014 doi

  20. [29]

    McClain , author Q

    author author J. McClain , author Q. Sun , author G. K.-L. \ Chan ,\ and\ author T. C. \ Berkelbach ,\ title title Gaussian-based coupled-cluster theory for the ground-state and band structure of solids , \ https://doi.org/10.1021/acs.jctc.7b00049 journal journal J. Chem. Theo...

    2017 doi

  21. [30]

    author author I. Y. \ Zhang \ and\ author A. Gr\" u neis ,\ title title Coupled cluster theory in materials science , \ https://doi.org/10.3389/fmats.2019.00123 journal journal Front. Mater. \ volume 6 ,\ pages 123 ( year 2019 ) NoStop

    2019 doi

  22. [31]

    Stroppa , author K

    author author A. Stroppa , author K. Termentzidis , author J. Paier , author G. Kresse ,\ and\ author J. Hafner ,\ title title Co adsorption on metal surfaces: A hybrid functional study with plane-wave basis set , \ https://doi.org/10.1103/PhysRevB.76.195440 journal journal Ph...

    2007 doi

  23. [32]

    \ Liu , author H

    author author H.-R. \ Liu , author H. Xiang ,\ and\ author X. G. \ Gong ,\ title title First principles study of adsorption of o2 on al surface with hybrid functionals , \ https://doi.org/10.1063/1.3665032 journal journal J. Chem. Phys. \ volume 135 ,\ pages 214702 ( year 2011...

    2011 doi

  24. [33]

    Yang , author W

    author author J. Yang , author W. Hu , author D. Usvyat , author D. Matthews , author M. Sch\" u tz ,\ and\ author G. K.-L. \ Chan ,\ title title Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy , \ https://doi.org/10.1126/scienc...

    2014 doi

  25. [34]

    afer ,\ and\ author A. Gr\

    author author N. Masios , author A. Irmler , author T. Sch\"afer ,\ and\ author A. Gr\"uneis ,\ title title Averting the infrared catastrophe in the gold standard of quantum chemistry , \ https://doi.org/10.1103/PhysRevLett.131.186401 journal journal Phys. Rev. Lett. \ volume ...

    2023 doi

  26. [35]

    author author V. A. \ Neufeld \ and\ author T. C. \ Berkelbach ,\ title title Highly accurate electronic structure of metallic solids from coupled-cluster theory with nonperturbative triple excitations , \ https://doi.org/10.1103/PhysRevLett.131.186402 journal journal Phys. Re...

    2023 doi

  27. [36]

    \ Ye \ and\ author T

    author author H.-Z. \ Ye \ and\ author T. C. \ Berkelbach ,\ title title Periodic local coupled-cluster theory for insulators and metals , \ https://doi.org/10.1021/acs.jctc.4c00936 journal journal J. Chem. Theory Comput. \ volume 20 ,\ pages 8948--8959 ( year 2024 a ) NoStop

    2024 doi

  28. [37]

    Gruber , author K

    author author T. Gruber , author K. Liao , author T. Tsatsoulis , author F. Hummel ,\ and\ author A. Gr\" u neis ,\ title title Applying the coupled-cluster ansatz to solids and surfaces in the thermodynamic limit , \ https://doi.org/10.1103/PhysRevX.8.021043 journal journal P...

    2018 doi

  29. [38]

    author author G. R. \ Iyer \ and\ author B. M. \ Rubenstein ,\ title title Finite-size error cancellation in diffusion monte carlo calculations of surface chemistry , \ https://doi.org/10.1021/acs.jpca.2c01957 journal journal J. Phys. Chem. A \ volume 126 ,\ pages 4636--4646 (...

    2022 doi

  30. [39]

    \ Ye \ and\ author T

    author author H.-Z. \ Ye \ and\ author T. C. \ Berkelbach ,\ title title Adsorption and vibrational spectroscopy of co on the surface of mgo from periodic local coupled-cluster theory , \ https://doi.org/10.1039/d4fd00041b journal journal Faraday Discuss. \ volume 254 ,\ pages...

    2024 doi

  31. [40]

    Olsen \ and\ author K

    author author T. Olsen \ and\ author K. S. \ Thygesen ,\ title title Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der waals to covalent bonding , \ https://doi.org/10.1103/PhysRevB.87.075111 journal journal Phys. Rev. B \ vol...

    2013 doi

  32. [41]

    author author M. A. \ Morales \ and\ author F. D. \ Malone ,\ title title Accelerating the convergence of auxiliary-field quantum monte carlo in solids with optimized gaussian basis sets , \ https://doi.org/10.1063/5.0025390 journal journal J. Chem. Phys. \ volume 153 ,\ pages...

    2020 doi

  33. [42]

    author author V. A. \ Neufeld , author H.-Z. \ Ye ,\ and\ author T. C. \ Berkelbach ,\ title title Ground-state properties of metallic solids from ab initio coupled-cluster theory , \ https://doi.org/10.1021/acs.jpclett.2c01828 journal journal J. Phys. Chem. Lett. \ volume 13 ...

    2022 doi

  34. [43]

    \ Ye \ and\ author T

    author author H.-Z. \ Ye \ and\ author T. C. \ Berkelbach ,\ title title Correlation-consistent gaussian basis sets for solids made simple , \ https://doi.org/10.1021/acs.jctc.1c01245 journal journal J. Chem. Theory Comput. \ volume 18 ,\ pages 1595--1606 ( year 2022 ) NoStop

    2022 doi

  35. [44]

    Hammer \ and\ author J

    author author B. Hammer \ and\ author J. Nørskov ,\ title title Electronic factors determining the reactivity of metal surfaces , \ https://doi.org/10.1016/0039-6028(96)80007-0 journal journal Surf. Sci. \ volume 343 ,\ pages 211--220 ( year 1995 ) NoStop

    1995 doi

  36. [45]

    author author P. J. \ Feibelman , author B. Hammer , author J. K. \ Nørskov , author F. Wagner , author M. Scheffler , author R. Stumpf , author R. Watwe ,\ and\ author J. Dumesic ,\ title title The co/pt(111) puzzle , \ https://doi.org/10.1021/jp002302t journal journal J. Phy...

    2001 doi

  37. [46]

    Grinberg , author Y

    author author I. Grinberg , author Y. Yourdshahyan ,\ and\ author A. M. \ Rappe ,\ title title Co on pt(111) puzzle: A possible solution , \ https://doi.org/10.1063/1.1488596 journal journal J. Chem. Phys. \ volume 117 ,\ pages 2264--2270 ( year 2002 ) NoStop

    2002 doi

  38. [47]

    Patra , author H

    author author A. Patra , author H. Peng , author J. Sun ,\ and\ author J. P. \ Perdew ,\ title title Rethinking co adsorption on transition-metal surfaces: Effect of density-driven self-interaction errors , \ https://doi.org/10.1103/PhysRevB.100.035442 journal journal Phys. Re...

    2019 doi

  39. [48]

    Stroppa \ and\ author G

    author author A. Stroppa \ and\ author G. Kresse ,\ title title The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies , \ https://doi.org/10.1088/1367-2630/10/6/063020 journal journal New J. Phys. \ volume 10 ,\ pages 063020 ( ye...

    2008 doi

  40. [49]

    author author K. A. \ Peterson ,\ title title Gaussian basis sets exhibiting systematic convergence to the complete basis set limit , \ in\ https://doi.org/10.1016/S1574-1400(07)03011-3 booktitle Ann. Rep. Comput. Chem. ,\ Vol. volume 3 \ ( publisher Elsevier ,\ year 2007 )\ p...

    2007 doi

  41. [50]

    author author J. G. \ Hill ,\ title title Gaussian basis sets for molecular applications , \ https://doi.org/10.1002/qua.24355 journal journal Int. J. Quantum Chem. \ volume 113 ,\ pages 21--34 ( year 2013 ) NoStop

    2013 doi

  42. [51]

    Lehtola ,\ title title Curing basis set overcompleteness with pivoted cholesky decompositions , \ https://doi.org/10.1063/1.5139948 journal journal J

    author author S. Lehtola ,\ title title Curing basis set overcompleteness with pivoted cholesky decompositions , \ https://doi.org/10.1063/1.5139948 journal journal J. Chem. Phys. \ volume 151 ,\ pages 241102 ( year 2019 ) NoStop

    2019 doi

  43. [52]

    Lee , author X

    author author J. Lee , author X. Feng , author L. A. \ Cunha , author J. F. \ Gonthier , author E. Epifanovsky ,\ and\ author M. Head-Gordon ,\ title title Approaching the basis set limit in gaussian-orbital-based periodic calculations with transferability: Performance of pure...

    2021 doi

  44. [53]

    author author L. E. \ Daga , author B. Civalleri ,\ and\ author L. Maschio ,\ title title Gaussian basis sets for crystalline solids: All-purpose basis set libraries vs system-specific optimizations , \ https://doi.org/10.1021/acs.jctc.9b01004 journal journal J. Chem. Theory C...

    2020 doi

  45. [54]

    Paier , author C

    author author J. Paier , author C. V. \ Diaconu , author G. E. \ Scuseria , author M. Guidon , author J. VandeVondele ,\ and\ author J. Hutter ,\ title title Accurate hartree-fock energy of extended systems using large gaussian basis sets , \ https://doi.org/10.1103/PhysRevB.8...

    2009 doi

  46. [55]

    VandeVondele \ and\ author J

    author author J. VandeVondele \ and\ author J. Hutter ,\ title title Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases , \ https://doi.org/10.1063/1.2770708 journal journal J. Chem. Phys. \ volume 127 ,\ pages 114105 ( year 2007 ) NoStop

    2007 doi

  47. [56]

    Zhou , author E

    author author Y. Zhou , author E. Gull ,\ and\ author D. Zgid ,\ title title Material-specific optimization of gaussian basis sets against plane wave data , \ https://doi.org/10.1021/acs.jctc.1c00491 journal journal J. Chem. Theory Comput. \ volume 17 ,\ pages 5611--5622 ( yea...

    2021 doi

  48. [57]

    Erba , author J

    author author A. Erba , author J. K. \ Desmarais , author S. Casassa , author B. Civalleri , author L. Donà , author I. J. \ Bush , author B. Searle , author L. Maschio , author L. Edith-Daga , author A. Cossard , author C. Ribaldone , author E. Ascrizzi , author N. L. \ Maran...

    2023 doi

  49. [58]

    author author T. H. \ Dunning ,\ title title Gaussian basis sets for use in correlated molecular calculations. i. the atoms boron through neon and hydrogen , \ https://doi.org/10.1063/1.456153 journal journal J. Chem. Phys. \ volume 90 ,\ pages 1007--1023 ( year 1989 ) NoStop

    1989 doi

  50. [59]

    Bohm \ and\ author D

    author author D. Bohm \ and\ author D. Pines ,\ title title A collective description of electron interactions: Iii. coulomb interactions in a degenerate electron gas , \ https://doi.org/10.1103/PhysRev.92.609 journal journal Phys. Rev. \ volume 92 ,\ pages 609--625 ( year 1953...

    1953 doi

  51. [60]

    Gell-Mann \ and\ author K

    author author M. Gell-Mann \ and\ author K. A. \ Brueckner ,\ title title Correlation energy of an electron gas at high density , \ https://doi.org/10.1103/PhysRev.106.364 journal journal Phys. Rev. \ volume 106 ,\ pages 364--368 ( year 1957 ) NoStop

    1957 doi

  52. [61]

    author author F. Furche ,\ title title Molecular tests of the random phase approximation to the exchange-correlation energy functional , \ https://doi.org/10.1103/PhysRevB.64.195120 journal journal Phys. Rev. B \ volume 64 ,\ pages 195120 ( year 2001 ) NoStop

    2001 doi

  53. [62]

    Ren , author P

    author author X. Ren , author P. Rinke , author C. Joas ,\ and\ author M. Scheffler ,\ title title Random-phase approximation and its applications in computational chemistry and materials science , \ https://doi.org/10.1007/s10853-012-6570-4 journal journal J. Mater. Sci. \ vo...

    2012 doi

  54. [63]

    Weigend , author F

    author author F. Weigend , author F. Furche ,\ and\ author R. Ahlrichs ,\ title title Gaussian basis sets of quadruple zeta valence quality for atoms h-kr , \ https://doi.org/10.1063/1.1627293 journal journal J. Chem. Phys. \ volume 119 ,\ pages 12753--12762 ( year 2003 ) NoStop

    2003 doi

  55. [64]

    Weigend \ and\ author R

    author author F. Weigend \ and\ author R. Ahlrichs ,\ title title Balanced basis sets of split valence , triple zeta valence and quadruple zeta valence quality for h to rn: Design and assessment of accuracy , \ https://doi.org/10.1039/B508541A journal journal Phys. Chem. Chem....

    2005 doi

  56. [65]

    Jensen ,\ title title Polarization consistent basis sets: Principles , \ https://doi.org/10.1063/1.1413524 journal journal J

    author author F. Jensen ,\ title title Polarization consistent basis sets: Principles , \ https://doi.org/10.1063/1.1413524 journal journal J. Chem. Phys. \ volume 115 ,\ pages 9113--9125 ( year 2001 ) NoStop

    2001 doi

  57. [66]

    author author R. A. \ Kendall , author T. H. \ Dunning ,\ and\ author R. J. \ Harrison ,\ title title Electron affinities of the first-row atoms revisited. systematic basis sets and wave functions , \ https://doi.org/10.1063/1.462569 journal journal J. Chem. Phys. \ volume 96 ...

    1992 doi

  58. [67]

    author author D. E. \ Woon \ and\ author T. H. \ Dunning ,\ title title Gaussian basis sets for use in correlated molecular calculations. v. core-valence basis sets for boron through neon , \ https://doi.org/10.1063/1.470645 journal journal J. Chem. Phys. \ volume 103 ,\ pages...

    1995 doi

  59. [68]

    author author W. A. \ de Jong , author R. J. \ Harrison ,\ and\ author D. A. \ Dixon ,\ title title Parallel douglas-kroll energy and gradients in nwchem: Estimating scalar relativistic effects using douglas-kroll contracted basis sets , \ https://doi.org/10.1063/1.1329891 jou...

    2001 doi

  60. [69]

    Pollak \ and\ author F

    author author P. Pollak \ and\ author F. Weigend ,\ title title Segmented contracted error-consistent basis sets of double- and triple- valence quality for one- and two-component relativistic all-electron calculations , \ https://doi.org/10.1021/acs.jctc.7b00593 journal journa...

    2017 doi

  61. [70]

    author author M. F. \ Peintinger , author D. V. \ Oliveira ,\ and\ author T. Bredow ,\ title title Consistent gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations , \ https://doi.org/10.1002/jcc.23153 journal journal J. Comput. Chem...

    2013 doi

  62. [71]

    author author N. B. \ Balabanov \ and\ author K. A. \ Peterson ,\ title title Systematically convergent basis sets for transition metals. i. all-electron correlation consistent basis sets for the 3d elements sc-zn , \ https://doi.org/10.1063/1.1998907 journal journal J. Chem. ...

    2005 doi

  63. [72]

    Annaberdiyev , author G

    author author A. Annaberdiyev , author G. Wang , author C. A. \ Melton , author M. C. \ Bennett , author L. Shulenburger ,\ and\ author L. Mitas ,\ title title A new generation of effective core potentials from correlated calculations: 3d transition metal series , \ https://do...

    2018 doi

  64. [73]

    author author M. C. \ Bennett , author C. A. \ Melton , author A. Annaberdiyev , author G. Wang , author L. Shulenburger ,\ and\ author L. Mitas ,\ title title A new generation of effective core potentials for correlated calculations , \ https://doi.org/10.1063/1.4995643 journ...

    2017 doi

  65. [74]

    VandeVondele , author M

    author author J. VandeVondele , author M. Krack , author F. Mohamed , author M. Parrinello , author T. Chassaing ,\ and\ author J. Hutter ,\ title title Quickstep: Fast and accurate density functional calculations using a mixed gaussian and plane waves approach , \ https://doi...

    2004 doi

  66. [75]

    \ Ye \ and\ author T

    author author H.-Z. \ Ye \ and\ author T. C. \ Berkelbach ,\ title title Ab Initio surface chemistry with chemical accuracy: Application to water on metal oxides , \ @noop journal journal arXiv preprint arXiv:2309.14640 \ ( year 2023 ) NoStop

    2023 arXiv

  67. [76]

    author author K. E. \ Smyser , author A. White ,\ and\ author S. Sharma ,\ title title Use of multigrids to reduce the cost of performing interpolative separable density fitting , \ https://doi.org/10.1021/acs.jpca.4c02431 journal journal J. Phys. Chem. A \ volume 128 ,\ pages...

    2024 doi

  68. [77]

    author author B. T. G. \ Lau , author B. Busemeyer ,\ and\ author T. C. \ Berkelbach ,\ title title Optical properties of defects in solids via quantum embedding with good active space orbitals , \ https://doi.org/10.1021/acs.jpcc.3c08185 journal journal J. Phys. Chem. C \ vol...

    2024 doi

  69. [78]

    Banerjee \ and\ author A

    author author S. Banerjee \ and\ author A. Y. \ Sokolov ,\ title title Non-dyson algebraic diagrammatic construction theory for charged excitations in solids , \ https://doi.org/10.1021/acs.jctc.2c00565 journal journal J. Chem. Theory Comput. \ volume 18 ,\ pages 5337--5348 ( ...

    2022 doi

  70. [79]

    Laughon , author J

    author author K. Laughon , author J. M. \ Yu ,\ and\ author T. Zhu ,\ title title Periodic coupled-cluster green's function for photoemission spectra of realistic solids , \ https://doi.org/10.1021/acs.jpclett.2c02534 journal journal J. Phys. Chem. Lett. \ volume 13 ,\ pages 9...

    2022 doi

  71. [80]

    Li \ and\ author T

    author author J. Li \ and\ author T. Zhu ,\ title title Interacting-bath dynamical embedding for capturing nonlocal electron correlation in solids , \ https://doi.org/10.1103/PhysRevLett.133.216402 journal journal Phys. Rev. Lett. \ volume 133 ,\ pages 216402 ( year 2024 ) NoStop

    2024 doi

  72. [81]

    \ Widmark , author P.-

    author author P.-O. \ Widmark , author P.- . \ Malmqvist ,\ and\ author B. O. \ Roos ,\ title title Density matrix averaged atomic natural orbital (ano) basis sets for correlated molecular wave functions , \ https://doi.org/10.1007/BF01120130 journal journal Theor. Chim. Acta ...

    1990 doi

  73. [82]

    Kincaid , author G

    author author B. Kincaid , author G. Wang , author H. Zhou ,\ and\ author L. Mitas ,\ title title Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations , \ https://doi.org/10.1063/5.0109098 journal journal J. Chem. P...

    2022 doi

  74. [83]

    Hartwigsen , author S

    author author C. Hartwigsen , author S. Goedecker ,\ and\ author J. Hutter ,\ title title Relativistic separable dual-space gaussian pseudopotentials from h to rn , \ https://doi.org/10.1103/PhysRevB.58.3641 journal journal Phys. Rev. B \ volume 58 ,\ pages 3641--3662 ( year 1...

    1998 doi

  75. [84]

    Kutzelnigg \ and\ author W

    author author W. Kutzelnigg \ and\ author W. Liu ,\ title title Quasirelativistic theory equivalent to fully relativistic theory , \ https://doi.org/10.1063/1.2137315 journal journal J. Chem. Phys. \ volume 123 ,\ pages 241102 ( year 2005 ) NoStop

    2005 doi

  76. [85]

    Liu \ and\ author D

    author author W. Liu \ and\ author D. Peng ,\ title title Exact two-component hamiltonians revisited , \ https://doi.org/10.1063/1.3159445 journal journal J. Chem. Phys. \ volume 131 ,\ pages 031104 ( year 2009 ) NoStop

    2009 doi

  77. [86]

    Cheng \ and\ author J

    author author L. Cheng \ and\ author J. Gauss ,\ title title Analytic energy gradients for the spin-free exact two-component theory using an exact block diagonalization for the one-electron dirac hamiltonian , \ https://doi.org/10.1063/1.3624397 journal journal J. Chem. Phys. ...

    2011 doi

  78. [87]

    author author J. P. \ Perdew , author K. Burke ,\ and\ author M. Ernzerhof ,\ title title Generalized gradient approximation made simple , \ https://doi.org/10.1103/PhysRevLett.77.3865 journal journal Phys. Rev. Lett. \ volume 77 ,\ pages 3865--3868 ( year 1996 ) NoStop

    1996 doi

  79. [88]

    Schimka , author R

    author author L. Schimka , author R. Gaudoin , author J. c. v. \ Klime s s , author M. Marsman ,\ and\ author G. Kresse ,\ title title Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional th...

    2013 doi

  80. [89]

    author author N. K. \ Nepal , author S. Adhikari , author J. E. \ Bates ,\ and\ author A. Ruzsinszky ,\ title title Treating different bonding situations: Revisiting au-cu alloys using the random phase approximation , \ https://doi.org/10.1103/PhysRevB.100.045135 journal journ...

    2019 doi

  81. [90]

    Schimka , author J

    author author L. Schimka , author J. Harl ,\ and\ author G. Kresse ,\ title title Improved hybrid functional for solids: The hsesol functional , \ https://doi.org/10.1063/1.3524336 journal journal J. Chem. Phys. \ volume 134 ,\ pages 024116 ( year 2011 ) NoStop

    2011 doi

  82. [91]

    \ Yeh , author A

    author author C.-N. \ Yeh , author A. Shee , author Q. Sun , author E. Gull ,\ and\ author D. Zgid ,\ title title Relativistic self-consistent gw : Exact two-component formalism with one-electron approximation for solids , \ https://doi.org/10.1103/PhysRevB.106.085121 journal ...

    2022 doi

  83. [92]

    Mardirossian \ and\ author M

    author author N. Mardirossian \ and\ author M. Head-Gordon ,\ title title b97x-v: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy , \ https://doi.org/10.1039...

    2014 doi

  84. [93]

    author author P. E. \ Bl\"ochl ,\ title title Projector augmented-wave method , \ https://doi.org/10.1103/PhysRevB.50.17953 journal journal Phys. Rev. B \ volume 50 ,\ pages 17953--17979 ( year 1994 ) NoStop

    1994 doi

  85. [94]

    Kresse \ and\ author D

    author author G. Kresse \ and\ author D. Joubert ,\ title title From ultrasoft pseudopotentials to the projector augmented-wave method , \ https://doi.org/10.1103/PhysRevB.59.1758 journal journal Phys. Rev. B \ volume 59 ,\ pages 1758--1775 ( year 1999 ) NoStop

    1999 doi

  86. [95]

    \ Yu , author J

    author author N.-K. \ Yu , author J. Voss ,\ and\ author A. J. \ Medford ,\ https://doi.org/10.48550/arXiv.2602.05138 title Optimization of random phase approximation calculations for improved energies of molecules, solids, and surfaces , \ ( year 2026 ),\ https://arxiv.org/ab...

    2026 doi

  87. [96]

    author author B. X. \ Shi \ and\ author T. C. \ Berkelbach ,\ https://doi.org/10.48550/arXiv.2602.14962 title Practical and accurate density functionals for transition-metal heterogeneous catalysis , \ ( year 2026 ),\ https://arxiv.org/abs/2602.14962 arXiv:2602.14962 [cond-mat...

    2026 doi

  88. [97]

    Raval , author S

    author author R. Raval , author S. Parker , author M. Pemble , author P. Hollins , author J. Pritchard ,\ and\ author M. Chesters ,\ title title Ft-rairs, eels and leed studies of the adsorption of carbon monoxide on cu(111) , \ https://doi.org/10.1016/0039-6028(88)90088-X jou...

    1988 doi

  89. [98]

    author author E. J. \ Moler , author S. A. \ Kellar , author W. R. A. \ Huff , author Z. Hussain , author Y. Chen ,\ and\ author D. A. \ Shirley ,\ title title Spatial structure determination of ( 3 3 )r30^ and (1.5 1.5)r18^ co on cu(111) using angle-resolved photoemission ext...

    1996 doi

  90. [99]

    \ Hsing , author C.-M

    author author C.-R. \ Hsing , author C.-M. \ Chang , author C. Cheng ,\ and\ author C.-M. \ Wei ,\ title title Quantum monte carlo studies of co adsorption on transition metal surfaces , \ https://doi.org/10.1021/acs.jpcc.9b03780 journal journal J. Phys. Chem. C \ volume 123 ,...

    2019 doi

  91. [100]

    author author J. P. \ Carbone , author A. Irmler , author A. Gallo , author T. Schäfer , author W. Z. \ Van Benschoten , author J. J. \ Shepherd ,\ and\ author A. Grüneis ,\ title title Co adsorption on pt(111) studied by periodic coupled cluster theory , \ https://doi.org/10....

    2024 doi

  92. [101]

    Sharifzadeh , author P

    author author S. Sharifzadeh , author P. Huang ,\ and\ author E. Carter ,\ title title Embedded configuration interaction description of co on cu(111): Resolution of the site preference conundrum , \ https://doi.org/10.1021/jp710890a journal journal J. Phys. Chem. C \ volume 1...

    2008 doi

  93. [102]

    author author B. X. \ Shi , author A. Zen , author V. Kapil , author P. R. \ Nagy , author A. Gr \"u neis ,\ and\ author A. Michaelides ,\ title title Many-body methods for surface chemistry come of age: Achieving consensus with experiments , \ https://doi.org/10.1021/jacs.3c0...

    2023 doi

  94. [103]

    Shi , author M.-Y

    author author R. Shi , author M.-Y. \ Zhang , author P. Lin , author L. He ,\ and\ author X. Ren ,\ title title Librpa: A software package for low-scaling first-principles calculations of random phase approximation electron correlation energy based on numerical atomic orbitals...

    2024 doi

Pith tools

Reviewed July 14, 2026 · model on record in the stance chip above.