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REVIEW 2 major objections 5 minor 81 references

Orbital choice from hybrid DFT, not full wave-function reoptimization, dominates the quality of trial states for correlated defect excited states.

Reviewed by Pith at T0; open to challenge. T0 means a machine referee read the full paper against a public rubric. the ladder, T0–T4 →

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2026-08-01 08:25 UTC pith:6IYW2K6R

load-bearing objection Useful QMC benchmark for defect excited states, but the headline '0.2 eV' optimization bound is contradicted by the paper's own Table V. the 2 major comments →

arxiv 2607.27377 v1 pith:6IYW2K6R submitted 2026-07-29 cond-mat.str-el cond-mat.mtrl-sci

Excited state optimization for strongly correlated quantum defects using ensemble variational Monte Carlo

Kevin G. Kleiner , Lucas K. Wagner This is my paper
classification cond-mat.str-el cond-mat.mtrl-sci
keywords ensemble variational Monte Carloexcited statespoint defectsnitrogen-vacancy centersilicon-vacancy centertransition metal impuritiesmulti-Slater-Jastrow wave functionshybrid DFT orbitals
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved

The pith

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

This paper shows that for strongly correlated point-defect excited states, the exchange-correlation functional used to generate the starting orbitals matters more than any subsequent variational reoptimization of the wave function. Using the ensemble variational Monte Carlo objective functional as a rigorous measure of trial-state quality, the authors find that switching from semilocal PBE orbitals to hybrid PBE0 orbitals lowers the objective functional substantially and shifts excitation energies by up to 0.5 eV across four defect systems. Fully optimizing Jastrow factors, determinant coefficients, and orbitals on top of PBE0 changes excitation energies by only 0.05-0.2 eV, and the most valuable parameter class differs from defect to defect. A sympathetic reader would take this as evidence that accurate excited-state QMC for defects should start from hybrid-functional orbitals, with state-specific optimization as a secondary, sometimes important, correction.

Core claim

The central claim is that ensemble variational Monte Carlo can simultaneously optimize compact multi-Slater-Jastrow wave functions for several low-lying eigenstates of correlated defects, and that doing so reveals a clear hierarchy of variational improvements. Across nitrogen-vacancy and silicon-vacancy centers in diamond and iron and chromium impurities in aluminum nitride, replacing PBE orbitals with PBE0 orbitals reduces the ensemble objective functional by far more than any later optimization stage, and changes excitation energies by up to 0.5 eV. Subsequent state-specific optimization of Jastrow parameters, determinant expansion coefficients, and orbitals together shifts excitation ener

What carries the argument

The ensemble objective functional O = sum_i w_i E[Psi_i] + lambda sum_{i<j} |S_ij|^2, minimized over a set of trial wave functions with weights w_i and an overlap penalty lambda, whose rigorous variational upper-bound property (under stated weight ordering and penalty thresholds) provides a single parameter-free criterion for comparing trial states for excited states. This objective is used to grade successive optimization stages. The trial states are compact multi-Slater-Jastrow wave functions built from a minimal defect active space, with a two-body Jastrow factor capturing dynamic correlation and a small determinant expansion capturing static correlation within the defect orbitals.

Load-bearing premise

The comparison rests on the assumption that the minimal active space and compact determinant expansion are sufficient to represent the states of interest, so that the remaining variational freedom is captured by the Jastrow, determinant coefficients, and orbital optimizations; the paper itself notes that some NV- states may have substantial delocalized host-band weight requiring more determinants.

What would settle it

Repeat the staged optimization sequence for the nitrogen-vacancy center with a determinant expansion extended to include host-band (delocalized) orbitals; if the 1A1 and 3E excitation energies move by more than the reported 0.5 eV, or if the PBE0-versus-PBE objective-functional gap shrinks materially, then the compact ansatz, not the orbital functional, was the factor controlling excitation energies.

Watch this falsifier — get emailed when new claim-graph text bears on it.

If this is right

  • Existing quantum Monte Carlo studies of defect excitations that use semilocal PBE orbitals may carry systematic errors in excitation energies of up to 0.5 eV compared with hybrid-orbital trial states.
  • Full state-specific optimization of all wave-function parameters is not required to capture most of the variational benefit; selecting better starting orbitals is cheaper and can enable access to much larger supercells.
  • The most important parameter class changes from defect to defect, so protocols that optimize only one parameter type (e.g., only Jastrow factors) risk missing the dominant correction for some systems.
  • Fixed-node diffusion Monte Carlo projection on the fully optimized trial states changes excitation energies by only roughly 0.1-0.2 eV while lowering total energies by about 10 eV, indicating strong error cancellation in energy differences.
  • The optimized trial states reproduce the experimental ordering of defect excited states, with remaining deviations consistent with finite-size effects and other listed approximations.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • Editorial inference: The same hierarchy likely applies to other strongly correlated defects, suggesting that an inexpensive screen of DFT functionals using the ensemble objective functional could replace expensive state-specific optimization in many practical calculations.
  • Editorial inference: The 0.5 eV sensitivity to orbital-generation functional implies that comparing QMC defect spectra across studies that use different DFT functionals for orbitals is only meaningful if the functional is controlled for.
  • Editorial inference: The paper's comparison tables hint that ensemble-VMC spectra with hybrid orbitals could serve as a useful reference for benchmarking quantum embedding methods on strongly correlated defects, an application the authors do not fully develop.
  • Editorial inference: A direct testable extension would be to apply the same staged-optimization protocol to defects with larger active spaces or to explicitly include host-band determinants, which would map where orbital-choice dominance gives way to ansatz limitations.

Editorial analysis

A structured set of objections, weighed in public.

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

Referee Report

2 major / 5 minor

Summary. The paper applies ensemble variational Monte Carlo (VMC) to optimize multi-Slater-Jastrow trial wave functions for low-lying excited states of four point defects: NV− and SiV0 in diamond, and FeAl0 and CrAl+ in AlN. Starting from PBE- and PBE0-based DFT orbitals, CASCI determinant coefficients, and a ground-state Jastrow factor, the authors progressively optimize Jastrow parameters, determinant coefficients, and orbital parameters, tracking the ensemble objective functional and the resulting excitation energies. Their central quantitative claim is that replacing PBE orbitals with PBE0 orbitals improves the objective functional much more than all later state-specific optimization, changing excitation energies by up to 0.5 eV, whereas full optimization after PBE0 changes excitation energies by at most 0.2 eV. The paper also reports FN-DMC results on the fully optimized trial states and compares with experiment and other methods.

Significance. If the results hold, this is a practically valuable demonstration: for QMC defect calculations, the choice of DFT functional for initial orbitals can matter more than expensive state-specific orbital optimization. The ensemble variational framework is rigorous, and the paper provides statistical error bars, a clear optimization-stage hierarchy, and publicly available data. The comparison is internally structured as a direct variational test rather than a fit to parameters. However, the quantitative hierarchy is undermined by an internal inconsistency in the stated 0.2 eV bound, and the acknowledged minimal active space limitation affects some of the largest observed shifts. These issues need correction before the central claims can be accepted as stated.

major comments (2)
  1. [Abstract; Section V; Table V; Table II] The abstract and conclusion state that full optimization beyond the PBE0-based ansatz changes excitation energies by up to 0.2 eV (Abstract: 'resulting in changes in the excitation energies up to 0.2 eV'; Conclusion: '0.05-0.2 eV'). This is contradicted by the paper's own tables. For Cr+Al:AlN, the 3E excitation energy is 2.50(2) eV at the PBE0/CASCI/fixed-Jastrow stage and 2.13(1) eV after full optimization, a shift of 0.37(3) eV. For NV−:diamond, the 3E shift is 3.04(1) to 2.79(1) eV, i.e. 0.25(2) eV. Unless the bound is meant per optimization sub-step rather than cumulatively, the headline '0.5 vs 0.2' contrast is arithmetically wrong. This is load-bearing because that contrast is the main evidence that functional choice dominates over state-specific optimization. The bound should be corrected and the conclusions restated accordingly.
  2. [Section IV.D; Table II] The manuscript concedes that the minimal active space may be inadequate for the NV− 1A1 and 3E states, noting 'these states might have substantial weight on the host bands with delocalized character, which would mean that more determinants should be included in the ansatz considered here.' The NV− 3E state is one of the two states whose full-optimization shift exceeds the claimed 0.2 eV bound. If additional determinants are needed, both the PBE→PBE0 shifts and the optimization shifts for these states could change substantially. The authors should either test the sensitivity of their central hierarchy to an enlarged determinant space or explicitly limit the conclusions to the minimal active space without claiming a general hierarchy.
minor comments (5)
  1. [Tables II–V; Figure 4] The PBE fixed-Jastrow excitation energies are not tabulated; only PBE0 and fully optimized values appear in the tables, while the PBE→PBE0 shifts appear only in Figure 4. Since the 0.5 eV claim is central, the PBE-stage values should be included in the tables for direct numerical checking.
  2. [Section IV.B] Typo: 'guarunteed' should be 'guaranteed' (appears twice in Section IV.B).
  3. [Reference 39] The journal title is misspelled: 'Processions of the Royal Society London' should be 'Proceedings of the Royal Society London'.
  4. [Figure 2] The y-axis of each panel starts at the PBE0 stage, so the magnitude of the PBE→PBE0 objective functional decrease is not visible. Adding the PBE-stage values to the figure would support the statement that PBE0 gives a 'much better' objective functional.
  5. [Appendix A] The symmetry-robustness check of the Jastrow-modified states is reported only for FeAl0:AlN. For completeness, please state whether similar checks were performed for the other three defects.

Circularity Check

0 steps flagged

No circularity: all reported excitation-energy changes come from direct VMC/FN-DMC evaluation of independently constructed trial states.

full rationale

The derivation chain is self-contained. The central comparisons (PBE vs PBE0 orbitals; effect of optimizing Jastrow, determinant, and orbital parameters) are not predictions from a fitted model: each trial state is an explicit multi-Slater-Jastrow function built from DFT orbitals and CASCI coefficients, and the reported excitation energies are direct energy differences evaluated by VMC (or FN-DMC), not outputs that were used to determine any parameter. The ensemble objective in Eq. (1) is a variational functional; the paper uses it to select and optimize states, and the ensemble variational principle is cited to Ref. 38 by the same authors. That is a legitimate tool citation, not a load-bearing self-citation: it is a parameter-free theorem with stated conditions, and the present paper's quantitative results are computed, not deduced from the citation. Self-citations for auxiliary finite-size estimates (Ref. 77) and for prior CaCuO2 experience (Ref. 76) are contextual, not load-bearing. The paper explicitly concedes the minimal active space may be inadequate for NV- 1A1/3E ('these states might have substantial weight on the host bands with delocalized character, which would mean that more determinants should be included in the ansatz considered here to obtain high accuracy'), which is an acknowledged limitation rather than a circular step. The abstract's 'up to 0.2 eV' optimization-shift bound is internally inconsistent with Tables II and V (shifts of 0.25-0.37 eV appear), but that is an arithmetic/consistency issue, not a reduction of a result to its inputs. Therefore no circularity.

Axiom & Free-Parameter Ledger

3 free parameters · 4 axioms · 0 invented entities

The paper introduces no new physical entities. The free parameters are optimization hyperparameters (lambda, weights, tau), not physical fitted parameters. The main assumptions are the validity of the ensemble VMC framework and the sufficiency of the minimal active space/determinant expansion.

free parameters (3)
  • overlap penalty lambda = 10 eV
    Chosen to exceed the critical value; the paper checks that lambda_c <= 5.6 eV. It is a methodological hyperparameter, not fitted to data, but it enters the objective functional and could affect optimization paths.
  • weights w_i = linearly spaced between 1 and 0.05, normalized
    Chosen to satisfy ensemble variational conditions; the paper states different weights would change the numerical value of the objective but not qualitative trends.
  • optimization step size tau = 0.05
    Chosen to avoid divergence; a hyperparameter of the optimization, not fitted to data.
axioms (4)
  • domain assumption The ensemble variational principle of Ref. 38 holds as stated, including the sufficient conditions on weights and overlap penalty.
    The paper relies on the rigorous foundation of the ensemble VMC method, which was introduced in a separate paper by the same group. It is a mathematical theorem, not re-derived here. The paper uses it to justify optimization. This is a reasonable assumption, but the theorem is not machine-checked.
  • domain assumption The minimal active spaces (four sp3 orbitals for NV- and SiV0, five d orbitals for Fe and Cr) and the resulting minimal determinant expansions are sufficient to capture the essential physics of the low-lying states.
    This is the key modeling assumption, explicitly acknowledged as a limitation in Section IV.D. The paper shows the active-space orbitals from PBE0, and the CASCI expansions are minimal. If this assumption fails, the computed excitation energies could be biased. The paper discusses that some states may need host-band determinants.
  • domain assumption DFT relaxation geometries at the PBE level are adequate for the QMC calculations.
    The geometries are relaxed with PBE, which is a standard approximation. The paper does not test geometry dependence. This is a background assumption for the reported excitation energies.
  • domain assumption The effective core potentials (ECPs) used for QMC calculations are accurate enough.
    The paper mentions correlation-consistent pseudo-potentials and notes 'effective core potentials' as an approximation in Section IV.D. It does not assess their impact on the excitation energies.

pith-pipeline@v1.3.0-daily-deepseek · 19569 in / 7701 out tokens · 56081 ms · 2026-08-01T08:25:48.922324+00:00 · methodology

0 comments
read the original abstract

Using the recently introduced ensemble variational Monte Carlo (VMC), we study optimized wave functions for strongly correlated point defects, including nitrogen-vacancy and silicon-vacancy centers in diamond and substitutional iron and chromium impurities in aluminum nitride. We study the effects of fully optimized determinant expansion parameters, orbitals, and Jastrow correlation factors on these systems. We find that orbitals from the hybrid functional PBE0 are much better (have lower objective functional) than semilocal PBE, which results in changes in the excitation energies up to 0.5 eV. Further improvements can be made by directly optimizing the objective functional, resulting in changes in excitation energies up to 0.2 eV. The most important parameter varies from defect to defect, reinforcing the necessity of optimizing all parameters to obtain accurate excited states in strongly correlated defects.

Figures

Figures reproduced from arXiv: 2607.27377 by Kevin G. Kleiner, Lucas K. Wagner.

Figure 1
Figure 1. Figure 1: FIG. 1. Defect active space orbitals used for the analysis of many-body states for the (a) NV [PITH_FULL_IMAGE:figures/full_fig_p003_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: FIG. 2. Optimization of the ensemble objective functional [PITH_FULL_IMAGE:figures/full_fig_p005_2.png] view at source ↗
Figure 3
Figure 3. Figure 3: FIG. 3. VMC-computed excitation energies relative to the [PITH_FULL_IMAGE:figures/full_fig_p006_3.png] view at source ↗
Figure 5
Figure 5. Figure 5: FIG. 5. Comparison of defect excitation energies computed [PITH_FULL_IMAGE:figures/full_fig_p007_5.png] view at source ↗
Figure 6
Figure 6. Figure 6: FIG. 6. Comparison of QMC-computed excitation energies [PITH_FULL_IMAGE:figures/full_fig_p009_6.png] view at source ↗
Figure 7
Figure 7. Figure 7: FIG. 7. Changes in computed one-body reduced density ma [PITH_FULL_IMAGE:figures/full_fig_p010_7.png] view at source ↗

discussion (0)

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Reference graph

Works this paper leans on

81 extracted references · 41 canonical work pages · 1 internal anchor

  1. [1]

    Shockley \ and\ author W

    author author W. Shockley \ and\ author W. T. \ Read ,\ title title Statistics of the Recombinations of Holes and Electrons , \ 10.1103/PhysRev.87.835 journal journal Physical Review \ volume 87 ,\ pages 835--842 ( year 1952 ) NoStop

    doi:10.1103/physrev.87.835 1952

  2. [2]

    author author R. N. \ Hall ,\ title title Electron- Hole Recombination in Germanium , \ 10.1103/PhysRev.87.387 journal journal Physical Review \ volume 87 ,\ pages 387--387 ( year 1952 ) NoStop

    doi:10.1103/physrev.87.387 1952

  3. [3]

    author author J. R. \ Weber , author W. F. \ Koehl , author J. B. \ Varley , author A. Janotti , author B. B. \ Buckley , author C. G. \ Van De Walle , \ and\ author D. D. \ Awschalom ,\ title title Quantum computing with defects , \ 10.1073/pnas.1003052107 journal journal Proceedings of the National Academy of Sciences \ volume 107 ,\ pages 8513--8518 ( ...

    doi:10.1073/pnas.1003052107 2010

  4. [4]

    author author B. E. \ Kane ,\ title title A silicon-based nuclear spin quantum computer , \ 10.1038/30156 journal journal Nature \ volume 393 ,\ pages 133--137 ( year 1998 ) NoStop

    doi:10.1038/30156 1998

  5. [5]

    author author I Aharonovich , author S Castelletto , author D A \ Simpson , author C-H \ Su , author A D \ Greentree , \ and\ author S Prawer ,\ title title Diamond-based single-photon emitters , \ 10.1088/0034-4885/74/7/076501 journal journal Reports on Progress in Physics \ volume 74 ,\ pages 076501 ( year 2011 ) NoStop

    doi:10.1088/0034-4885/74/7/076501 2011

  6. [6]

    author author Igor \ Aharonovich , author Dirk \ Englund , \ and\ author Milos \ Toth ,\ title title Solid-state single-photon emitters , \ 10.1038/nphoton.2016.186 journal journal Nature Photonics \ volume 10 ,\ pages 631--641 ( year 2016 ) NoStop

    doi:10.1038/nphoton.2016.186 2016

  7. [7]

    author author Romana \ Schirhagl , author Kevin \ Chang , author Michael \ Loretz , \ and\ author Christian L. \ Degen ,\ title title Nitrogen- Vacancy Centers in Diamond : Nanoscale Sensors for Physics and Biology , \ 10.1146/annurev-physchem-040513-103659 journal journal Annual Review of Physical Chemistry \ volume 65 ,\ pages 83--105 ( year 2014 ) NoStop

    doi:10.1146/annurev-physchem-040513-103659 2014

  8. [8]

    author author Longbing \ Shang , author Qiaoling \ Chen , author Weiguo \ Jing , author Chong-Geng \ Ma , author Chang-Kui \ Duan , \ and\ author Jiangfeng \ Du ,\ title title First-principles study of transition metal dopants as spin qubits , \ 10.1103/PhysRevMaterials.6.086201 journal journal Physical Review Materials \ volume 6 ,\ pages 086201 ( year 2...

    work page doi:10.1103/physrevmaterials.6.086201 2022

  9. [9]

    author author Cheng-Wei \ Lee , author Meenakshi \ Singh , author Adele C. \ Tamboli , \ and\ author Vladan \ Stevanovi \'c ,\ title title Transition metal impurities in silicon: Computational search for a semiconductor qubit , \ 10.1038/s41524-022-00862-z journal journal npj Computational Materials \ volume 8 ,\ pages 172 ( year 2022 ) NoStop

    doi:10.1038/s41524-022-00862-z 2022

  10. [10]

    author author Leon \ Otis , author Yu Jin , author Victor Wen-zhe \ Yu , author Siyuan \ Chen , author Laura \ Gagliardi , \ and\ author Giulia \ Galli ,\ title title Strongly Correlated States of Transition Metal Spin Defects : The Case of an Iron Impurity in Aluminum Nitride , \ 10.1021/acs.jpclett.5c00287 journal journal The Journal of Physical Chemist...

    work page doi:10.1021/acs.jpclett.5c00287 2025

  11. [11]

    Rey \ Lambert , author Mark E

    author author Kamil \ Czelej , author M. Rey \ Lambert , author Mark E. \ Turiansky , author Aleksei \ Koshevarnikov , author Sai \ Mu , \ and\ author Chris G. \ Van De Walle ,\ title title Transition- Metal-Related Quantum Emitters in Wurtzite AlN and GaN , \ 10.1021/acsnano.4c07184 journal journal ACS Nano \ volume 18 ,\ pages 28724--28734 ( year 2024 ) NoStop

    work page doi:10.1021/acsnano.4c07184 2024

  12. [12]

    \ Lvovsky , author Barry C

    author author Alexander I. \ Lvovsky , author Barry C. \ Sanders , \ and\ author Wolfgang \ Tittel ,\ title title Optical quantum memory , \ 10.1038/nphoton.2009.231 journal journal Nature Photonics \ volume 3 ,\ pages 706--714 ( year 2009 ) NoStop

    doi:10.1038/nphoton.2009.231 2009

  13. [13]

    Kolesov , author K

    author author R. Kolesov , author K. Xia , author R. Reuter , author R. St \"o hr , author A. Zappe , author J. Meijer , author P.R. \ Hemmer , \ and\ author J. Wrachtrup ,\ title title Optical detection of a single rare-earth ion in a crystal , \ 10.1038/ncomms2034 journal journal Nature Communications \ volume 3 ,\ pages 1029 ( year 2012 ) NoStop

    work page doi:10.1038/ncomms2034 2012

  14. [14]

    \ Awschalom , author Ronald \ Hanson , author J \"o rg \ Wrachtrup , \ and\ author Brian B

    author author David D. \ Awschalom , author Ronald \ Hanson , author J \"o rg \ Wrachtrup , \ and\ author Brian B. \ Zhou ,\ title title Quantum technologies with optically interfaced solid-state spins , \ 10.1038/s41566-018-0232-2 journal journal Nature Photonics \ volume 12 ,\ pages 516--527 ( year 2018 ) NoStop

    doi:10.1038/s41566-018-0232-2 2018

  15. [15]

    \ Grant , author Ignas \ Masiulionis , author Michael T

    author author Jiefei \ Zhang , author Gregory D. \ Grant , author Ignas \ Masiulionis , author Michael T. \ Solomon , author Jonathan C. \ Marcks , author Jasleen K. \ Bindra , author Jens \ Niklas , author Alan M. \ Dibos , author Oleg G. \ Poluektov , author F. Joseph \ Heremans , author Supratik \ Guha , \ and\ author David D. \ Awschalom ,\ title titl...

    work page doi:10.1038/s41534-024-00903-z 2024

  16. [16]

    \ Doherty , author Neil B

    author author Marcus W. \ Doherty , author Neil B. \ Manson , author Paul \ Delaney , author Fedor \ Jelezko , author J \"o rg \ Wrachtrup , \ and\ author Lloyd C.L. \ Hollenberg ,\ title title The nitrogen-vacancy colour centre in diamond , \ 10.1016/j.physrep.2013.02.001 journal journal Physics Reports \ volume 528 ,\ pages 1--45 ( year 2013 ) NoStop

    doi:10.1016/j.physrep.2013.02.001 2013

  17. [17]

    author author M. L. \ Goldman , author M. W. \ Doherty , author A. Sipahigil , author N. Y. \ Yao , author S. D. \ Bennett , author N. B. \ Manson , author A. Kubanek , \ and\ author M. D. \ Lukin ,\ title title State-selective intersystem crossing in nitrogen-vacancy centers , \ 10.1103/PhysRevB.91.165201 journal journal Physical Review B \ volume 91 ,\ ...

    work page doi:10.1103/physrevb.91.165201 2015

  18. [18]

    author author Christoph \ Freysoldt , author Blazej \ Grabowski , author Tilmann \ Hickel , author J \"o rg \ Neugebauer , author Georg \ Kresse , author Anderson \ Janotti , \ and\ author Chris G. \ Van De Walle ,\ title title First-principles calculations for point defects in solids , \ 10.1103/RevModPhys.86.253 journal journal Reviews of Modern Physics...

    doi:10.1103/revmodphys.86.253 2014

  19. [19]

    \ Dreyer , author Audrius \ Alkauskas , author John L

    author author Cyrus E. \ Dreyer , author Audrius \ Alkauskas , author John L. \ Lyons , author Anderson \ Janotti , \ and\ author Chris G. \ Van De Walle ,\ title title First- Principles Calculations of Point Defects for Quantum Technologies , \ 10.1146/annurev-matsci-070317-124453 journal journal Annual Review of Materials Research \ volume 48 ,\ pages 1...

    work page doi:10.1146/annurev-matsci-070317-124453 2018

  20. [20]

    author author Viktor \ Iv \'a dy , author Igor A. \ Abrikosov , \ and\ author Adam \ Gali ,\ title title First principles calculation of spin-related quantities for point defect qubit research , \ 10.1038/s41524-018-0132-5 journal journal npj Computational Materials \ volume 4 ,\ pages 76 ( year 2018 ) NoStop

    doi:10.1038/s41524-018-0132-5 2018

  21. [21]

    author author Danny \ Broberg , author Kyle \ Bystrom , author Shivani \ Srivastava , author Diana \ Dahliah , author Benjamin A. D. \ Williamson , author Leigh \ Weston , author David O. \ Scanlon , author Gian-Marco \ Rignanese , author Shyam \ Dwaraknath , author Joel \ Varley , author Kristin A. \ Persson , author Mark \ Asta , \ and\ author Geoffroy ...

    2023

  22. [22]

    author author Paula \ Mori-S \'a nchez , author Aron J. \ Cohen , \ and\ author Weitao \ Yang ,\ title title Many-electron self-interaction error in approximate density functionals , \ 10.1063/1.2403848 journal journal The Journal of Chemical Physics \ volume 125 ,\ pages 201102 ( year 2006 ) NoStop

    work page doi:10.1063/1.2403848 2006

  23. [23]

    author author Yuchen \ Ma , author Michael \ Rohlfing , \ and\ author Adam \ Gali ,\ title title Excited states of the negatively charged nitrogen-vacancy color center in diamond , \ 10.1103/PhysRevB.81.041204 journal journal Physical Review B \ volume 81 ,\ pages 041204 ( year 2010 ) NoStop

    work page doi:10.1103/physrevb.81.041204 2010

  24. [24]

    author author Michel \ Bockstedte , author Felix \ Sch \"u tz , author Thomas \ Garratt , author Viktor \ Iv \'a dy , \ and\ author Adam \ Gali ,\ title title Ab initio description of highly correlated states in defects for realizing quantum bits , \ 10.1038/s41535-018-0103-6 journal journal npj Quantum Materials \ volume 3 ,\ pages 31 ( year 2018 ) NoStop

    doi:10.1038/s41535-018-0103-6 2018

  25. [25]

    author author He Ma , author Marco \ Govoni , \ and\ author Giulia \ Galli ,\ title title Quantum simulations of materials on near-term quantum computers , \ 10.1038/s41524-020-00353-z journal journal npj Computational Materials \ volume 6 ,\ pages 85 ( year 2020 a ) NoStop

    doi:10.1038/s41524-020-00353-z 2020

  26. [26]

    author author He Ma , author Nan \ Sheng , author Marco \ Govoni , \ and\ author Giulia \ Galli ,\ title title First-principles studies of strongly correlated states in defect spin qubits in diamond , \ 10.1039/D0CP04585C journal journal Physical Chemistry Chemical Physics \ volume 22 ,\ pages 25522--25527 ( year 2020 b ) NoStop

    work page doi:10.1039/d0cp04585c 2020

  27. [27]

    author author He Ma , author Nan \ Sheng , author Marco \ Govoni , \ and\ author Giulia \ Galli ,\ title title Quantum Embedding Theory for Strongly Correlated States in Materials , \ 10.1021/acs.jctc.0c01258 journal journal Journal of Chemical Theory and Computation \ volume 17 ,\ pages 2116--2125 ( year 2021 ) NoStop

    doi:10.1021/acs.jctc.0c01258 2021

  28. [28]

    \ Badrtdinov , author Alexander \ Hampel , author Jennifer \ Cano , author Malte \ R \"o sner , \ and\ author Cyrus E

    author author Lukas \ Muechler , author Danis I. \ Badrtdinov , author Alexander \ Hampel , author Jennifer \ Cano , author Malte \ R \"o sner , \ and\ author Cyrus E. \ Dreyer ,\ title title Quantum embedding methods for correlated excited states of point defects: Case studies and challenges , \ 10.1103/PhysRevB.105.235104 journal journal Physical Review...

    work page doi:10.1103/physrevb.105.235104 2022

  29. [29]

    author author Nan \ Sheng , author Christian \ Vorwerk , author Marco \ Govoni , \ and\ author Giulia \ Galli ,\ title title Green's Function Formulation of Quantum Defect Embedding Theory , \ 10.1021/acs.jctc.2c00240 journal journal Journal of Chemical Theory and Computation \ volume 18 ,\ pages 3512--3522 ( year 2022 ) NoStop

    doi:10.1021/acs.jctc.2c00240 2022

  30. [31]

    author author W. M. C. \ Foulkes , author L. Mitas , author R. J. \ Needs , \ and\ author G. Rajagopal ,\ title title Quantum Monte Carlo simulations of solids , \ 10.1103/RevModPhys.73.33 journal journal Reviews of Modern Physics \ volume 73 ,\ pages 33--83 ( year 2001 ) NoStop

    doi:10.1103/revmodphys.73.33 2001

  31. [32]

    Alf \`e \ and\ author M

    author author D. Alf \`e \ and\ author M. J. \ Gillan ,\ title title Schottky defect formation energy in MgO calculated by diffusion Monte Carlo , \ 10.1103/PhysRevB.71.220101 journal journal Physical Review B \ volume 71 ,\ pages 220101 ( year 2005 ) NoStop

    work page doi:10.1103/physrevb.71.220101 2005

  32. [33]

    \ Parker , author John W

    author author William D. \ Parker , author John W. \ Wilkins , \ and\ author Richard G. \ Hennig ,\ title title Accuracy of quantum Monte Carlo methods for point defects in solids , \ 10.1002/pssb.201046149 journal journal physica status solidi (b) \ volume 248 ,\ pages 267--274 ( year 2011 ) NoStop

    work page doi:10.1002/pssb.201046149 2011

  33. [34]

    author author Jaehyung \ Yu , author Lucas K. \ Wagner , \ and\ author Elif \ Ertekin ,\ title title Fixed-node diffusion Monte Carlo description of nitrogen defects in zinc oxide , \ 10.1103/PhysRevB.95.075209 journal journal Physical Review B \ volume 95 ,\ pages 075209 ( year 2017 ) NoStop

    work page doi:10.1103/physrevb.95.075209 2017

  34. [35]

    author author Kayahan \ Saritas , author Wenmei \ Ming , author Mao-Hua \ Du , \ and\ author Fernando A. \ Reboredo ,\ title title Excitation Energies of Localized Correlated Defects via Quantum Monte Carlo : A Case Study of Mn 4+ - Doped Phosphors , \ 10.1021/acs.jpclett.8b03015 journal journal The Journal of Physical Chemistry Letters \ volume 10 ,\ pag...

    work page doi:10.1021/acs.jpclett.8b03015 2019

  35. [36]

    author author Yilin \ Chen , author Tonghuan \ Jiang , author Haoxiang \ Chen , author Erxun \ Han , author Ali \ Alavi , author Kuang \ Yu , author Enge \ Wang , \ and\ author Ji Chen ,\ title title Multiconfigurational nature of electron correlation within nitrogen vacancy centers in diamond , \ 10.1103/PhysRevB.108.045111 journal journal Physical Revie...

    work page doi:10.1103/physrevb.108.045111 2023

  36. [37]

    author author K. A. \ Simula \ and\ author I. Makkonen ,\ title title Calculation of the energies of the multideterminant states of the nitrogen vacancy center in diamond with quantum Monte Carlo , \ 10.1103/PhysRevB.108.094108 journal journal Physical Review B \ volume 108 ,\ pages 094108 ( year 2023 ) NoStop

    work page doi:10.1103/physrevb.108.094108 2023

  37. [38]

    author author William A \ Wheeler , author Kevin G \ Kleiner , \ and\ author Lucas K \ Wagner ,\ title title Ensemble variational Monte Carlo for optimization of correlated excited state wave functions , \ 10.1088/2516-1075/ad38f8 journal journal Electronic Structure \ volume 6 ,\ pages 025001 ( year 2024 ) NoStop

    work page doi:10.1088/2516-1075/ad38f8 2024

  38. [39]

    Davies \ and\ author M

    author author G. Davies \ and\ author M. F. \ Hamer ,\ title title Optical studies of the 1.945 eV vibronic band in diamond , \ 10.1098/rspa.1976.0039 journal journal Processions of the Royal Society London \ volume 348 ,\ pages 285--298 ( year 1976 ) NoStop

    arXiv 1976

  39. [40]

    Baur , author K

    author author J. Baur , author K. Maier , author M. Kunzer , author U. Kaufmann , \ and\ author J. Schneider ,\ title title Determination of the GaN / AlN band offset via the (-/0) acceptor level of iron , \ 10.1063/1.112764 journal journal Applied Physics Letters \ volume 65 ,\ pages 2211--2213 ( year 1994 ) NoStop

    work page doi:10.1063/1.112764 1994

  40. [41]

    Baur , author U

    author author J. Baur , author U. Kaufmann , author M. Kunzer , author J. Schneider , author H. Amano , author I. Akasaki , author T. Detchprohm , \ and\ author K. Hiramatsu ,\ title title Photoluminescence of residual transition metal impurities in GaN , \ 10.1063/1.114987 journal journal Applied Physics Letters \ volume 67 ,\ pages 1140--1142 ( year 199...

    work page doi:10.1063/1.114987 1995

  41. [42]

    author author L J \ Rogers , author S Armstrong , author M J \ Sellars , \ and\ author N B \ Manson ,\ title title Infrared emission of the NV centre in diamond: Zeeman and uniaxial stress studies , \ 10.1088/1367-2630/10/10/103024 journal journal New Journal of Physics \ volume 10 ,\ pages 103024 ( year 2008 ) NoStop

    work page doi:10.1088/1367-2630/10/10/103024 2008

  42. [43]

    author author U. F. S. \ D'Haenens-Johansson , author A. M. \ Edmonds , author B. L. \ Green , author M. E. \ Newton , author G. Davies , author P. M. \ Martineau , author R. U. A. \ Khan , \ and\ author D. J. \ Twitchen ,\ title title Optical properties of the neutral silicon split-vacancy center in diamond , \ 10.1103/PhysRevB.84.245208 journal journal ...

    doi:10.1103/physrevb.84.245208 2011

  43. [44]

    author author B. L. \ Green , author M. W. \ Doherty , author E. Nako , author N. B. \ Manson , author U. F. S. \ D'Haenens-Johansson , author S. D. \ Williams , author D. J. \ Twitchen , \ and\ author M. E. \ Newton ,\ title title Electronic structure of the neutral silicon-vacancy center in diamond , \ 10.1103/PhysRevB.99.161112 journal journal Physical...

    work page doi:10.1103/physrevb.99.161112 2019

  44. [45]

    author author J H N \ Loubser \ and\ author J A Van \ Wyk ,\ title title Electron spin resonance in the study of diamond , \ 10.1088/0034-4885/41/8/002 journal journal Reports on Progress in Physics \ volume 41 ,\ pages 1201--1248 ( year 1978 ) NoStop

    work page doi:10.1088/0034-4885/41/8/002 1978

  45. [46]

    author author Adam \ Gali , author Maria \ Fyta , \ and\ author Efthimios \ Kaxiras ,\ title title Ab Initio supercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors , \ 10.1103/PhysRevB.77.155206 journal journal Physical Review B \ volume 77 ,\ pages 155206 ( year 2008 ) NoStop

    doi:10.1103/physrevb.77.155206 2008

  46. [47]

    author author Gerg o \ Thiering \ and\ author Adam \ Gali ,\ title title Ab Initio calculation of spin-orbit coupling for an NV center in diamond exhibiting dynamic Jahn-Teller effect , \ 10.1103/PhysRevB.96.081115 journal journal Physical Review B \ volume 96 ,\ pages 081115 ( year 2017 ) NoStop

    work page doi:10.1103/physrevb.96.081115 2017

  47. [48]

    \ Wysocki , author Sophia E

    author author Churna \ Bhandari , author Aleksander L. \ Wysocki , author Sophia E. \ Economou , author Pratibha \ Dev , \ and\ author Kyungwha \ Park ,\ title title Multiconfigurational study of the negatively charged nitrogen-vacancy center in diamond , \ 10.1103/PhysRevB.103.014115 journal journal Physical Review B \ volume 103 ,\ pages 014115 ( year 2...

    doi:10.1103/physrevb.103.014115 2021

  48. [49]

    \ Sullivan , author F

    author author Yu Jin , author Marco \ Govoni , author Gary \ Wolfowicz , author Sean E. \ Sullivan , author F. Joseph \ Heremans , author David D. \ Awschalom , \ and\ author Giulia \ Galli ,\ title title Photoluminescence spectra of point defects in semiconductors: Validation of first-principles calculations , \ 10.1103/PhysRevMaterials.5.084603 journal ...

    work page doi:10.1103/physrevmaterials.5.084603 2021

  49. [50]

    Spin-flip Bethe-Salpeter equation approach for ground and excited states of open-shell molecules and defects in solids

    author author Bradford A. \ Barker \ and\ author David A. \ Strubbe ,\ 10.48550/arXiv.2207.04549 title Spin-flip Bethe-Salpeter equation approach for ground and excited states of open-shell molecules and defects in solids , \ ( year 2022 ),\ http://arxiv.org/abs/2207.04549 arXiv:2207.04549 [cond-mat] NoStop

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.48550/arxiv.2207.04549 2022

  50. [51]

    author author M. L. \ Goldman , author A. Sipahigil , author M. W. \ Doherty , author N. Y. \ Yao , author S. D. \ Bennett , author M. Markham , author D. J. \ Twitchen , author N. B. \ Manson , author A. Kubanek , \ and\ author M. D. \ Lukin ,\ title title Phonon- Induced Population Dynamics and Intersystem Crossing in Nitrogen-Vacancy Centers , \ 10.110...

    work page doi:10.1103/physrevlett.114.145502 2015

  51. [52]

    author author Adam \ Gali \ and\ author Jeronimo R. \ Maze ,\ title title Ab Initio study of the split silicon-vacancy defect in diamond: Electronic structure and related properties , \ 10.1103/PhysRevB.88.235205 journal journal Physical Review B \ volume 88 ,\ pages 235205 ( year 2013 ) NoStop

    doi:10.1103/physrevb.88.235205 2013

  52. [53]

    \ Dreyer , author Manuel \ Engel , author Martijn \ Marsman , author Georg \ Kresse , author Saulius \ Marcinkevi c ius , author Audrius \ Alkauskas , \ and\ author Chris G

    author author Darshana \ Wickramaratne , author Jimmy-Xuan \ Shen , author Cyrus E. \ Dreyer , author Manuel \ Engel , author Martijn \ Marsman , author Georg \ Kresse , author Saulius \ Marcinkevi c ius , author Audrius \ Alkauskas , \ and\ author Chris G. \ Van De Walle ,\ title title Iron as a source of efficient Shockley-Read-Hall recombination in GaN...

    work page doi:10.1063/1.4964831 2016

  53. [54]

    \ Dreyer , author Audrius \ Alkauskas , \ and\ author Chris G

    author author Darshana \ Wickramaratne , author Jimmy-Xuan \ Shen , author Cyrus E. \ Dreyer , author Audrius \ Alkauskas , \ and\ author Chris G. \ Van De Walle ,\ title title Electrical and optical properties of iron in GaN , AlN , and InN , \ 10.1103/PhysRevB.99.205202 journal journal Physical Review B \ volume 99 ,\ pages 205202 ( year 2019 ) NoStop

    work page doi:10.1103/physrevb.99.205202 2019

  54. [55]

    Masenda , author D

    author author H. Masenda , author D. Naidoo , author K. Bharuth-Ram , author H.P. \ Gunnlaugsson , author K. Johnston , author R. Mantovan , author T.E. \ M lholt , author M. Ncube , author S. Shayestehaminzadeh , author H.P. \ G \'i slason , author G. Langouche , author S. \'O lafsson , \ and\ author G. Weyer ,\ title title Lattice sites, charge states a...

    work page doi:10.1016/j.jmmm.2015.11.026 2015

  55. [56]

    33\ ( publisher Academic Press ,\ year 1970 ) NoStop

    author author Satoru \ Sugano , author Yukito \ Tanabe , \ and\ author Hiroshi \ Kamimura ,\ https://books.google.com/books/about/Multiplets_of_Transition_Metal_Ions_in_C.html?id=ZQHwAAAAMAAJ title Multiplets of Transition-Metal Ions in Crystals ,\ Pure and Applied Physics , v. 33\ ( publisher Academic Press ,\ year 1970 ) NoStop

    1970

  56. [57]

    \ Wu , author H

    author author Stephen Y. \ Wu , author H. X. \ Liu , author Lin \ Gu , author R. K. \ Singh , author L. Budd , author M. Van Schilfgaarde , author M. R. \ McCartney , author David J. \ Smith , \ and\ author N. Newman ,\ title title Synthesis, characterization, and modeling of high quality ferromagnetic Cr-doped AlN thin films , \ 10.1063/1.1570521 journal...

    work page doi:10.1063/1.1570521 2003

  57. [58]

    author author Ravi \ Chinnappan ,\ title title First-principles study of defect energetics and magnetic properties of Cr , Ru and Rh doped AlN , \ 10.1088/1402-4896/adca71 journal journal Physica Scripta \ volume 100 ,\ pages 055959 ( year 2025 ) NoStop

    work page doi:10.1088/1402-4896/adca71 2025

  58. [59]

    author author Anubhav \ Jain , author Shyue Ping \ Ong , author Geoffroy \ Hautier , author Wei \ Chen , author William Davidson \ Richards , author Stephen \ Dacek , author Shreyas \ Cholia , author Dan \ Gunter , author David \ Skinner , author Gerbrand \ Ceder , \ and\ author Kristin A. \ Persson ,\ title title Commentary: The Materials Project : A mat...

    doi:10.1063/1.4812323 2013

  59. [60]

    author author John P. \ Perdew , author Kieron \ Burke , \ and\ author Matthias \ Ernzerhof ,\ title title Generalized Gradient Approximation Made Simple , \ 10.1103/PhysRevLett.77.3865 journal journal Physical Review Letters \ volume 77 ,\ pages 3865--3868 ( year 1996 ) NoStop

    doi:10.1103/physrevlett.77.3865 1996

  60. [61]

    Kresse \ and\ author J

    author author G. Kresse \ and\ author J. Furthm \"u ller ,\ title title Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , \ 10.1016/0927-0256(96)00008-0 journal journal Computational Materials Science \ volume 6 ,\ pages 15--50 ( year 1996 ) NoStop

    doi:10.1016/0927-0256(96)00008-0 1996

  61. [62]

    author author P Giannozzi , author O Andreussi , author T Brumme , author O Bunau , author M Buongiorno Nardelli , author M Calandra , author R Car , author C Cavazzoni , author D Ceresoli , author M Cococcioni , author N Colonna , author I Carnimeo , author A Dal Corso , author S De Gironcoli , author P Delugas , author R A \ DiStasio , author A Ferretti...

    2017

  62. [63]

    author author Sandro \ Sorella ,\ title title Generalized Lanczos algorithm for variational quantum Monte Carlo , \ 10.1103/PhysRevB.64.024512 journal journal Physical Review B \ volume 64 ,\ pages 024512 ( year 2001 ) NoStop

    doi:10.1103/physrevb.64.024512 2001

  63. [64]

    author author M. T. \ Entwistle , author Z. Sch \"a tzle , author P. A. \ Erdman , author J. Hermann , \ and\ author F. No \'e ,\ title title Electronic excited states in deep variational Monte Carlo , \ 10.1038/s41467-022-35534-5 journal journal Nature Communications \ volume 14 ,\ pages 274 ( year 2023 ) NoStop

    doi:10.1038/s41467-022-35534-5 2023

  64. [65]

    author author C. J. \ Umrigar , author K. G. \ Wilson , \ and\ author J. W. \ Wilkins ,\ title title Optimized trial wave functions for quantum Monte Carlo calculations , \ 10.1103/PhysRevLett.60.1719 journal journal Physical Review Letters \ volume 60 ,\ pages 1719--1722 ( year 1988 ) NoStop

    work page doi:10.1103/physrevlett.60.1719 1988

  65. [66]

    author author N. D. \ Drummond , author M. D. \ Towler , \ and\ author R. J. \ Needs ,\ title title Jastrow correlation factor for atoms, molecules, and solids , \ 10.1103/PhysRevB.70.235119 journal journal Physical Review B \ volume 70 ,\ pages 235119 ( year 2004 ) NoStop

    doi:10.1103/physrevb.70.235119 2004

  66. [67]

    author author Lucas K. \ Wagner \ and\ author Lubos \ Mitas ,\ title title Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo , \ 10.1063/1.2428294 journal journal The Journal of Chemical Physics \ volume 126 ,\ pages 034105 ( year 2007 ) NoStop

    work page doi:10.1063/1.2428294 2007

  67. [68]

    \ Berkelbach , author Nick S

    author author Qiming \ Sun , author Timothy C. \ Berkelbach , author Nick S. \ Blunt , author George H. \ Booth , author Sheng \ Guo , author Zhendong \ Li , author Junzi \ Liu , author James D. \ McClain , author Elvira R. \ Sayfutyarova , author Sandeep \ Sharma , author Sebastian \ Wouters , \ and\ author Garnet Kin-Lic \ Chan ,\ title title P y SCF : ...

    doi:10.1002/wcms.1340 2018

  68. [69]

    \ Melton , author M

    author author Abdulgani \ Annaberdiyev , author Guangming \ Wang , author Cody A. \ Melton , author M. Chandler \ Bennett , author Luke \ Shulenburger , \ and\ author Lubos \ Mitas ,\ title title A new generation of effective core potentials from correlated calculations: 3d transition metal series , \ 10.1063/1.5040472 journal journal The Journal of Chemi...

    doi:10.1063/1.5040472 2018

  69. [70]

    author author Carlo \ Adamo \ and\ author Vincenzo \ Barone ,\ title title Toward reliable density functional methods without adjustable parameters: The PBE0 model , \ 10.1063/1.478522 journal journal The Journal of Chemical Physics \ volume 110 ,\ pages 6158--6170 ( year 1999 ) NoStop

    doi:10.1063/1.478522 1999

  70. [71]

    author author Hong-Zhou \ Ye \ and\ author Timothy C \ Berkelbach ,\ title title Fast periodic Gaussian density fitting by range separation , \ 10.1063/5.0046617 journal journal Journal of Chemical Physics \ volume 154 ,\ pages 131104 ( year 2021 ) NoStop

    doi:10.1063/5.0046617 2021

  71. [72]

    \ Wheeler , author Shivesh \ Pathak , author Kevin G

    author author William A. \ Wheeler , author Shivesh \ Pathak , author Kevin G. \ Kleiner , author Shunyue \ Yuan , author Jo \ a o N. B. \ Rodrigues , author Cooper \ Lorsung , author Kittithat \ Krongchon , author Yueqing \ Chang , author Yiqing \ Zhou , author Brian \ Busemeyer , author Kiel T. \ Williams , author Alexander \ Mu \ n oz , author Chun Yu ...

    work page doi:10.1063/5.013 2023

  72. [73]

    author author W M C \ Foulkes , author Randolph Q \ Hood , \ and\ author R J \ Needs ,\ title title Symmetry constraints and variational principles in diffusion quantum Monte Carlo calculations of excited-state energies , \ 10.1103/PhysRevB.60.4558 journal journal Physical Review B \ volume 60 ,\ pages 4558--4570 ( year 1999 ) NoStop

    work page doi:10.1103/physrevb.60.4558 1999

  73. [74]

    author author Lucas \ Wagner \ and\ author Lubos \ Mitas ,\ title title A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules , \ 10.1016/S0009-2614(03)00128-3 journal journal Chemical Physics Letters \ volume 370 ,\ pages 412--417 ( year 2003 ) NoStop

    work page doi:10.1016/s0009-2614(03)00128-3 2003

  74. [75]

    author author Jind r ich \ Koloren c , author Shuming \ Hu , \ and\ author Lubos \ Mitas ,\ title title Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals , \ 10.1103/PhysRevB.82.115108 journal journal Physical Review B \ volume 82 ,\ pages 115108 ( year 2010 ) NoStop

    work page doi:10.1103/physrevb.82.115108 2010

  75. [76]

    \ Wheeler , \ and\ author Lucas K

    author author Chun Yu \ Chow , author William A. \ Wheeler , \ and\ author Lucas K. \ Wagner ,\ title title Capturing spin fluctuations in CaCuO 2 : Ab initio quantum Monte Carlo calculations with multideterminant wave functions , \ 10.1103/PhysRevB.110.235139 journal journal Physical Review B \ volume 110 ,\ pages 235139 ( year 2024 ) NoStop

    work page doi:10.1103/physrevb.110.235139 2024

  76. [77]

    \ Kleiner , author Sonali \ Joshi , author Woncheol \ Lee , author Alexander \ Hampel , author Malte \ R \"o sner , author Cyrus E

    author author Kevin G. \ Kleiner , author Sonali \ Joshi , author Woncheol \ Lee , author Alexander \ Hampel , author Malte \ R \"o sner , author Cyrus E. \ Dreyer , \ and\ author Lucas K. \ Wagner ,\ 10.48550/arXiv.2505.00845 title Quantum Monte Carlo assessment of embedding for a strongly-correlated defect: Interplay between mean-field and interactions ...

    Pith/arXiv arXiv doi:10.48550/arxiv.2505.00845 2025

  77. [78]

    excited state optimization for strongly correlated quantum defects using ensemble variational monte carlo

    author author Kevin \ Kleiner \ and\ author Lucas \ Wagner ,\ 10.18126/z094-j722 title Data for "excited state optimization for strongly correlated quantum defects using ensemble variational monte carlo" , \ ( year 2026 ) NoStop

    work page doi:10.18126/z094-j722 2026

  78. [79]

    author author Ben \ Blaiszik , author Logan \ Ward , author Marcus \ Schwarting , author Jonathon \ Gaff , author Ryan \ Chard , author Daniel \ Pike , author Kyle \ Chard , \ and\ author Ian \ Foster ,\ title title A data ecosystem to support machine learning in materials science , \ 10.1557/mrc.2019.118 journal journal MRS Communications \ volume 9 ,\ p...

    doi:10.1557/mrc.2019.118 2019

  79. [80]

    Blaiszik , author K

    author author B. Blaiszik , author K. Chard , author J. Pruyne , author R. Ananthakrishnan , author S. Tuecke , \ and\ author I. Foster ,\ title title The Materials Data Facility : Data Services to Advance Materials Science Research , \ 10.1007/s11837-016-2001-3 journal journal JOM \ volume 68 ,\ pages 2045--2052 ( year 2016 ) NoStop

    doi:10.1007/s11837-016-2001-3 2001

  80. [81]

    author author Felix \ Plasser , author Matthias \ Ruckenbauer , author Sebastian \ Mai , author Markus \ Oppel , author Philipp \ Marquetand , \ and\ author Leticia \ Gonz \'a lez ,\ title title Efficient and Flexible Computation of Many-Electron Wave Function Overlaps , \ 10.1021/acs.jctc.5b01148 journal journal Journal of Chemical Theory and Computation...

    doi:10.1021/acs.jctc.5b01148 2016

Showing first 80 references.