[PRE REVIEW]: Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions

[whedon]

Submitting author: @Evmoerman (Evgeny Moerman) Repository: https://gitlab.com/moerman1/fhi-cc4s Version: v1.0.0 Editor: @rkurchin Reviewers: @awvwgk, @wcwitt Managing EiC: Arfon Smith

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Author instructions

Thanks for submitting your paper to JOSS @Evmoerman. Currently, there isn't an JOSS editor assigned to your paper.

The author's suggestion for the handling editor is @jarvist.

@Evmoerman if you have any suggestions for potential reviewers then please mention them here in this thread (without tagging them with an @). In addition, this list of people have already agreed to review for JOSS and may be suitable for this submission (please start at the bottom of the list).

Editor instructions

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[whedon]

Hello human, I'm @whedon, a robot that can help you with some common editorial tasks.

:warning: JOSS reduced service mode :warning:

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[whedon]

Wordcount for paper.md is 1061

[whedon]

Software report (experimental):

github.com/AlDanial/cloc v 1.88  T=0.15 s (397.2 files/s, 88571.8 lines/s)
-------------------------------------------------------------------------------
Language                     files          blank        comment           code
-------------------------------------------------------------------------------
Fortran 90                      30           1725           1748           6339
TeX                              5            147              0           1406
Markdown                        19            219              0           1386
Bourne Shell                     1             54             92            169
YAML                             3             26              5            106
make                             3             64             18             97
-------------------------------------------------------------------------------
SUM:                            61           2235           1863           9503
-------------------------------------------------------------------------------

Statistical information for the repository 'b285cf2f1b1652fce3e6f9eb' was
gathered on 2021/12/27.
No commited files with the specified extensions were found.

[whedon]

:point_right::page_facing_up: Download article proof :page_facing_up: View article proof on GitHub :page_facing_up: :point_left:

[whedon]

Reference check summary (note 'MISSING' DOIs are suggestions that need verification):

OK DOIs

- None

MISSING DOIs

- 10.3389/fmats.2019.00123 may be a valid DOI for title: Coupled cluster theory in materials science
- 10.1016/j.cpc.2009.06.022 may be a valid DOI for title: Ab initio molecular simulations with numeric atom-centered orbitals
- 10.1103/physrev.46.618 may be a valid DOI for title: Note on an approximation treatment for many-electron systems
- 10.1063/1.3043729 may be a valid DOI for title: The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach
- 10.1016/s0009-2614(89)87395-6 may be a valid DOI for title: A fifth-order perturbation comparison of electron correlation theories
- 10.1063/1.455269 may be a valid DOI for title: An efficient reformulation of the closed-shell coupled cluster single and double excitation (CCSD) equations
- 10.1063/1.4977994 may be a valid DOI for title: Low rank factorization of the Coulomb integrals for periodic coupled cluster theory
- 10.1088/1367-2630/14/5/053020 may be a valid DOI for title: Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
- 10.1021/acs.jpclett.0c00481.s001 may be a valid DOI for title: Accuracy of Localized Resolution of the Identity in Periodic Hybrid Functional Calculations with Numerical Atomic Orbitals
- 10.1021/acs.jpclett.8b03679.s001 may be a valid DOI for title: Physisorption of water on graphene: subchemical accuracy from many-body electronic structure methods
- 10.1063/1.5055706 may be a valid DOI for title: Reaction energetics of hydrogen on Si (100) surface: A periodic many-electron theory study
- 10.1103/physrevb.101.165138 may be a valid DOI for title: Electronic structure of bulk manganese oxide and nickel oxide from coupled cluster theory
- 10.1021/acs.jctc.7b00049 may be a valid DOI for title: Gaussian-based coupled-cluster theory for the ground-state and band structure of solids
- 10.1021/acs.jctc.5b00422 may be a valid DOI for title: Can single-reference coupled cluster theory describe static correlation?
- 10.1103/physrevlett.117.133002 may be a valid DOI for title: Towards efficient orbital-dependent density functionals for weak and strong correlation
- 10.1021/acs.jpca.9b03976.s001 may be a valid DOI for title: The CUAGAU Set of Coupled-Cluster Reference Data for Small Copper, Silver, and Gold Compounds and Assessment of DFT Methods
- 10.1063/1.1388045 may be a valid DOI for title: Extended benchmark studies of coupled cluster theory through triple excitations
- 10.1063/1.4985878 may be a valid DOI for title: Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy
- 10.1103/physrevb.101.241113 may be a valid DOI for title: First-principles coupled cluster theory of the electronic spectrum of transition metal dichalcogenides
- 10.1103/physrevlett.52.1830 may be a valid DOI for title: Transition-metal monoxides: band or Mott insulators
- 10.1103/physrevb.54.1703 may be a valid DOI for title: Separable dual-space Gaussian pseudopotentials
- 10.1103/physrevb.73.035404 may be a valid DOI for title: Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces
- 10.1016/0022-3093(95)00355-x may be a valid DOI for title: Ab initio molecular dynamics for liquid metals
- 10.1039/9781849734790-00168 may be a valid DOI for title: On choosing the best density functional approximation
- 10.1007/128_2014_600 may be a valid DOI for title: Judging density-functional approximations: Some pitfalls of statistics
- 10.1021/acs.jctc.9b00957.s001 may be a valid DOI for title: Integral-direct and parallel implementation of the CCSD (T) method: Algorithmic developments and large-scale applications
- 10.1021/acs.jctc.9b00511.s001 may be a valid DOI for title: Approaching the basis set limit of CCSD (T) energies for large molecules with local natural orbital coupled-cluster methods
- 10.1021/acs.jctc.0c01129.s001 may be a valid DOI for title: Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD (T)-F12 and PNO-UCCSD (T)-F12
- 10.1063/1.464746 may be a valid DOI for title: The equation of motion coupled-cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
- 10.1103/physrevb.59.1758 may be a valid DOI for title: From ultrasoft pseudopotentials to the projector augmented-wave method
- 10.1088/1367-2630/17/9/093020 may be a valid DOI for title: Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory
- 10.1002/jcc.23284 may be a valid DOI for title: Attractive electron–electron interactions within robust local fitting approximations
- 10.1063/1.1679012 may be a valid DOI for title: Coulombic potential energy integrals and approximations
- 10.1016/0009-2614(93)87156-w may be a valid DOI for title: Use of approximate integrals in ab initio theory. An application in MP2 energy calculations
- 10.1021/acs.jctc.0c00101 may be a valid DOI for title: Excitons in solids from periodic equation-of-motion coupled-cluster theory

INVALID DOIs

- None

[Evmoerman]

@whedon commands

[whedon]

Here are some things you can ask me to do:

# List Whedon's capabilities
@whedon commands

# List of editor GitHub usernames
@whedon list editors

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@whedon list reviewers

EDITORIAL TASKS

# Compile the paper
@whedon generate pdf

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@whedon generate pdf from branch custom-branch-name

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@whedon check references

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@whedon check repository

[Evmoerman]

awvwgk

[Evmoerman]

@whedon list reviewers

[whedon]

Here's the current list of reviewers: https://bit.ly/joss-reviewers

[arfon]

:wave: @Evmoerman – many thanks for your submission to JOSS. We're currently managing a large backlog of submissions and the editor most appropriate for your area is already rather busy.

For now, we will need to waitlist this paper and process it as the queue reduces. Thanks for your patience!

If you want to fix the DOIs (noting that Whedon's suggestions are not always right), you can, then use the following commands (one at a time, as the first line of a new comment) to regenerate the PDF and check the references.

@whedon generate pdf @whedon check references

[arfon]

For future JOSS EiCs on rotation, @lucydot, @jarvist, or @richardjgowers would be good editors here.

[rkurchin]

I could probably handle this one!

[Evmoerman]

That would be great. Thanks!

[rkurchin]

@whedon assign me as editor

[whedon]

OK, the editor is @rkurchin

[rkurchin]

👋 @awvwgk and @wcwitt, would you be willing to review this submission for JOSS? We carry out our checklist-driven reviews here in GitHub issues and follow these guidelines: https://joss.readthedocs.io/en/latest/review_criteria.html

[awvwgk]

Sure, I can review this one.

[rkurchin]

@whedon add awvwgk as reviewer

[whedon]

OK, awvwgk is now a reviewer

[rkurchin]

@whedon add @awvwgk as reviewer

[whedon]

OK, @awvwgk is now a reviewer

[rkurchin]

@whedon remove awvwgk as reviewer

[whedon]

OK, awvwgk is no longer a reviewer

[wcwitt]

Sure, happy to.

Best wishes, Chuck

On Fri, 7 Jan 2022 at 17:58, Sebastian Ehlert @.***> wrote:

Sure, I can review this one.

— Reply to this email directly, view it on GitHub https://github.com/openjournals/joss-reviews/issues/4025#issuecomment-1007612670, or unsubscribe https://github.com/notifications/unsubscribe-auth/ACXHHTXMYZ2MOH4GV6LTWCDUU4SUNANCNFSM5KZ6ETUQ . Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

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[rkurchin]

@whedon add @wcwitt as reviewer

[whedon]

OK, @wcwitt is now a reviewer

[rkurchin]

@whedon start review

[whedon]

OK, I've started the review over in https://github.com/openjournals/joss-reviews/issues/4040.