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[REVIEW]: Time-frequency component of the Green-X library: minimax grids for efficient RPA and GW calculations #5570

Closed editorialbot closed 11 months ago

editorialbot commented 1 year ago

Submitting author: !--author-handle-->@aziziph<!--end-author-handle-- (Maryam Azizi) Repository: https://github.com/nomad-coe/greenX Branch with paper.md (empty if default branch): main Version: v1.0.0 Editor: !--editor-->@lucydot<!--end-editor-- Reviewers: @mailhexu, @DarioALeonValido Archive: 10.5281/zenodo.8321618

Status

status

Status badge code:

HTML: <a href="https://joss.theoj.org/papers/47a495c8d6c180bfb278762fc06cb992"><img src="https://joss.theoj.org/papers/47a495c8d6c180bfb278762fc06cb992/status.svg"></a>
Markdown: [![status](https://joss.theoj.org/papers/47a495c8d6c180bfb278762fc06cb992/status.svg)](https://joss.theoj.org/papers/47a495c8d6c180bfb278762fc06cb992)

Reviewers and authors:

Please avoid lengthy details of difficulties in the review thread. Instead, please create a new issue in the target repository and link to those issues (especially acceptance-blockers) by leaving comments in the review thread below. (For completists: if the target issue tracker is also on GitHub, linking the review thread in the issue or vice versa will create corresponding breadcrumb trails in the link target.)

Reviewer instructions & questions

@mailhexu & @DarioALeonValido, your review will be checklist based. Each of you will have a separate checklist that you should update when carrying out your review. First of all you need to run this command in a separate comment to create the checklist:

@editorialbot generate my checklist

The reviewer guidelines are available here: https://joss.readthedocs.io/en/latest/reviewer_guidelines.html. Any questions/concerns please let @lucydot know.

✨ Please start on your review when you are able, and be sure to complete your review in the next six weeks, at the very latest ✨

Checklists

📝 Checklist for @DarioALeonValido

📝 Checklist for @mailhexu

editorialbot commented 1 year ago

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

For a list of things I can do to help you, just type:

@editorialbot commands

For example, to regenerate the paper pdf after making changes in the paper's md or bib files, type:

@editorialbot generate pdf
editorialbot commented 1 year ago 
Software report:

github.com/AlDanial/cloc v 1.88  T=0.05 s (997.6 files/s, 197311.0 lines/s)
-------------------------------------------------------------------------------
Language                     files          blank        comment           code
-------------------------------------------------------------------------------
Fortran 90                      15            261            416           5899
TeX                              1             21              0            754
Markdown                        10            133              0            441
Python                           7            150            134            398
CMake                           11            116            282            388
YAML                             2             12              6             70
C/C++ Header                     1              0              0             10
TOML                             1              0              0              3
-------------------------------------------------------------------------------
SUM:                            48            693            838           7963
-------------------------------------------------------------------------------

gitinspector failed to run statistical information for the repository
editorialbot commented 1 year ago

Wordcount for paper.md is 2761

editorialbot commented 1 year ago

Failed to discover a valid open source license

editorialbot commented 1 year ago 
Reference check summary (note 'MISSING' DOIs are suggestions that need verification):

OK DOIs

- 10.1021/acs.jctc.1c00488 is OK
- 10.1103/PhysRevB.92.081104 is OK
- 10.1038/s41550-017-0220-3 is OK
- 10.2307/j.ctvc778ff is OK
- 10.1051/0004-6361/201629272 is OK
- 10.1051/0004-6361/201322068 is OK
- 10.6084/m9.figshare.828487 is OK
- 10.1007/978-3-642-61609-9 is OK
- 10.3389/fchem.2019.00377 is OK
- 10.1103/PhysRevB.78.085125 is OK
- 10.1145/1874391.187410 is OK
- 10.1007/s00791-018-00308-4 is OK
- 10.1007/s00791-018-00308-4 is OK
- 10.1103/PhysRev.126.413 is OK
- 10.1103/PhysRev.129.62 is OK
- 10.1063/1.462485 is OK
- 10.1021/ct5001268 is OK
- 10.1103/PhysRevB.90.054115 is OK
- 10.1103/PhysRevB.94.165109 is OK
- 10.1021/acs.jctc.0c01282 is OK
- 10.1103/PhysRevLett.74.1827 is OK
- 10.1103/PhysRev.139.A796 is OK
- 10.1002/wcms.1344 is OK
- 10.1103/PhysRevB.84.241201 is OK
- 10.1103/PhysRevB.71.193102 is OK
- 10.1021/acs.jctc.6b00380 is OK
- 10.1038/s41597-020-0385-y is OK
- 10.1021/acs.jctc.0c00693 is OK
- 10.1021/acs.jpclett.7b02740 is OK
- 10.1021/acs.jctc.7b00770 is OK
- 10.1088/1367-2630/14/5/053020 is OK
- 10.1007/BF00655090 is OK
- 10.48550/arXiv.1108.4417 is OK
- 10.1016/S0010-4655(98)00174-X is OK
- 10.1103/PhysRevB.13.4274 is OK
- 10.1103/PhysRevA.73.012511 is OK
- 10.1103/PhysRevB.96.155207 is OK
- 10.1016/j.cpc.2018.09.003 is OK
- 10.1016/j.cpc.2014.10.021 is OK
- 10.1021/acs.jctc.9b01235 is OK
- 10.1021/acs.jctc.1c00101 is OK
- 10.1021/acs.jctc.1c00308 is OK
- 10.48550/arXiv.2303.09979 is OK
- 10.1021/acs.jctc.0c00600 is OK
- 10.1021/acs.jctc.8b00177 is OK
- 10.1021/acs.jctc.6b01235 is OK
- 10.1021/acs.jctc.2c00774 is OK
- 10.1063/1.5090605 is OK
- 10.1016/0009-2614(91)80078-C is OK
- 10.1063/1.1809602 is OK
- 10.1103/PhysRevB.94.035118 is OK
- 10.1007/s10853-012-6570-4 is OK
- 10.1007/s00214-011-1084-8 is OK
- 10.1021/ct4002202 is OK
- 10.1103/RevModPhys.74.601 is OK
- 10.1021/acs.jctc.6b00840 is OK
- 10.1021/acs.jctc.6b00840 is OK
- 10.1103/PhysRevB.85.155129 is OK
- 10.1016/j.cpc.2017.06.012 is OK

MISSING DOIs

- None

INVALID DOIs

- -- is INVALID
- 10.33892Ffchem.2021.736591 is INVALID
editorialbot commented 1 year ago

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

AlexBuccheri commented 1 year ago

@aziziph My suggestion is wait for the reviewer feedback, then open an MR off of this issue, which addresses the points. The reviewers can then check diff and confirm we have sufficiently addressed points/concerns.

DarioALeonValido commented 1 year ago

Review checklist for @DarioALeonValido

Conflict of interest

Code of Conduct

General checks

Functionality

Documentation

Software paper

DarioALeonValido commented 1 year ago

@aziziph

Dear Maryam and other authors, I find this library potentially very useful. However, my main concern so far is regarding validation and performance, that are left to an unpublished paper (Azizi et al 2023).

I suggest you to include here at lest a simple example illustrating the efficiency of the minimax grids. Maybe it could be done by integrating a toy function, but I also would like to see if you can get an estimate of how much it is reduced the prefactor of low-scaling MP2/RPA/GW calculations to justify the exclusive use of this particular quadrature.

Another related question. In line 150 of the pdf you specify that the number of time/frequency points in the library ranges from 2 to 64, how are these values related to the final accuracy of correlation and quasi-particle energies?

lucydot commented 1 year ago

Hi @aziziph, re-pinging the message above.

The review process in JOSS is different from other journals in that it is more of a conversation back and forth (rather than a review that is completed in one go, which is then responded to in one go). My advice would be to start responding to points as they are raised. Usually the review process will include several merged PRs, and the reviewers keep track using the checklist.

As mentioned in the pre-review, I suggest renaming the license file to LICENSE.txt as that is standard for gh repos (and will be automatically recognised as a license by gh), and there are a couple of invalid DOIs reported in the thread above.

mailhexu commented 1 year ago

Review checklist for @mailhexu

Conflict of interest

Code of Conduct

General checks

Functionality

Documentation

Software paper

lucydot commented 1 year ago

Hello @mailhexu @aziziph @DarioALeonValido Just to let you know that I am at a conference for the next week; will check in again w/c 10th July.

mailhexu commented 1 year ago

@aziziph Dear Mariam and other authors,

Thanks for making this library available! I think it can be very useful.

I found a few minor issues during the reviewing procedure: I opened a few minor issues: https://github.com/nomad-coe/greenX/issues/48 https://github.com/nomad-coe/greenX/issues/49 https://github.com/nomad-coe/greenX/issues/51 https://github.com/nomad-coe/greenX/issues/52 And a PR: https://github.com/nomad-coe/greenX/pull/50

I have some minor suggestions below:

AlexBuccheri commented 1 year ago

@mailhexu Not sure it will let me tag you as a reviewer, but here's the MR addressing issues 49 and 51:

https://github.com/nomad-coe/greenX/pull/54

mailhexu commented 1 year ago

@mailhexu Not sure it will let me tag you as a reviewer, but here's the MR addressing issues 49 and 51:

nomad-coe/greenX#54

It seems I cannot review the MR. But I had a look and it seems the issues are well addressed.

aziziph commented 1 year ago

@aziziph

Dear Maryam and other authors, I find this library potentially very useful. However, my main concern so far is regarding validation and performance, that are left to an unpublished paper (Azizi et al 2023).

I suggest you to include here at lest a simple example illustrating the efficiency of the minimax grids. Maybe it could be done by integrating a toy function, but I also would like to see if you can get an estimate of how much it is reduced the prefactor of low-scaling MP2/RPA/GW calculations to justify the exclusive use of this particular quadrature.

Another related question. In line 150 of the pdf you specify that the number of time/frequency points in the library ranges from 2 to 64, how are these values related to the final accuracy of correlation and quasi-particle energies?

We thank the referee for the suggestion. The editor already remarked on the length of the paper "JOSS papers are short advertisements for the software package, and as a guideline the word count is 250-1000 words. Your paper currently exceeds this guideline by a significant amount." Since it is not possible to shorten the paper without sacrificing clarity, it seems that adding further material to the paper is not appropriate. However, we agree that it is highly interesting to compare minimax grids against standard time and frequency grids, which we will report extensively in an unpublished work, referenced as Azizi2023. We are happy to provide here an example. In this test, we evaluate the RPA total energy of CH4 using a Gauss-Legendre grid, a modified Gauss-Legendre grid (so far the standard in FHI-aims and abinit), and minimax grids. An accuracy of 10^-6 eV is reached with 10 minimax grid points while the modified Gauss-Legendre grids requires 36 points for this accuracy (Please see the following figure). CH4 Error differences of the total RPA energy [eV] of methane calculated using the Gauss-Legendre, modified Gauss-Legendre and minimax imaginary frequency grid points. These differences were calculated with respect to the lowest RPA energy obtained with 34 minimax grid points. The ground state energy was calculated using the PBE exchange correlation functional in combination of the Tier2 basis set. The global resolution of identity (RI-V) approach was used for the calculation of the exact exchange and RPA correlation energy. The auxiliary basis functions for the RI-V method were generated automatically on the fly. #

DarioALeonValido commented 1 year ago

@aziziph

Dear Maryam, thanks for providing this example. These results seem very promising indeed. Since you are using the minimax grid as a reference, I wonder if the Gauss-Legendre grid is converging to a different value around 10^-3 eV. I guess you will comment on this in the benchmarking paper.

I see that all the issues raised by the other referee have been corrected, so I am happy to recommend the paper for publication without further ado.

All the best, Dario A. Leon

lucydot commented 1 year ago

Hi @DarioALeonValido - thanks for your expertise in reviewing the paper.

Hi @aziziph @AlexBuccheri - I agree that there is not space for the efficiency comparison in the JOSS paper. As this is the key performance claim of the software, a link to this comparison in the documentation or in a paper published elsewhere is required. Ideally it would be both. I note that the paper you link to is currently unpublished - is there a pre-print available?

I agree with @mailhexu that the documentation is quite inaccessible in its current form; requiring user installation to access (I think, it is not clear) function-level documentation. It is not easy for potential users to understand the software capabilities and use cases without reading the JOSS paper, which requires pdf download.

I suggest you make this information (software capabilities, use cases, API docs) available as webpages. This could be hosted on github pages, for example. At a minimum, this information (minus the API docs) need to be available on the README.md.

Happy to discuss this more if anything is unclear. Exploring previous repos published in JOSS can be a good way to find strong documentation examples. I can see this is being discussed on the issue here.

lucydot commented 1 year ago

A follow on note to say that by having a documentation webpage you will be able to cut the details in your JOSS paper. The JOSS paper is an advert for the repo, it does not need to go into details of the implementation (it is not the place for the e.g. mathematical framework section). This is better in the online docs.

DarioALeonValido commented 1 year ago

@lucydot

Dear Lucy, thank you very much for providing this possible solution. I coincide with you that an illustrative example in support of the claims of the library should be available at a preprint of the benchmarking reference or somewhere else beside this thread.

lucydot commented 1 year ago

Dear @aziziph @AlexBuccheri @panadestein -

A heads up that I am going on annual leave until the 8th of August.

The primary outstanding issue relates to documentation, which I can see is under discussion (https://github.com/nomad-coe/greenX/issues/59). If you have any questions relating to this I will briefly have access to internet this Monday 24th, otherwise I will be off-grid!

There are also some more minor issues raised by @mailhexu (https://github.com/nomad-coe/greenX/issues/48 https://github.com/nomad-coe/greenX/issues/49 https://github.com/nomad-coe/greenX/issues/51 https://github.com/nomad-coe/greenX/issues/52).

Hopefully this gives a good timeline for completion; I will check back here ASAP after returning from AL as I think we are getting close to the end!

Lucy

AlexBuccheri commented 1 year ago

Hi @lucydot, I've opened an MR to address the documentation concerns. After a discussion, we collectively decided on putting the benchmarks on Github pages. This will still reside in the repo, but not the JOSS paper. @DarioALeonValido and @mailhexu can follow the progress here

AlexBuccheri commented 1 year ago

Wr.t. the open issues, they were actually all addressed. I'm not sure why Github didn't automatically close them (in the instances they were linked in the MRs)

Panadestein commented 1 year ago

Dear @lucydot @mailhexu @DarioALeonValido,

thank you very much for your throughout review and valuable comments. We continued working on the remaining comments (although several of the raised issued were already solved, as @AlexBuccheri said). Now we have set up a GitHub pages website for the project (nomad-coe.github.io/greenX/), which hopefully solves the documentation issue. The website includes benchmark results and detail usage instructions, including a mapping from the quantities defined in the paper to the actual variables in the code. This website will of course grow together with the library, and new components of GreenX will find similar entries in it.

We hope that with these adjustments, our paper now meets all requirements for acceptance. Thank you for your thoughtful review and continued guidance.

mailhexu commented 1 year ago

Dear @lucydot @DarioALeonValido , @aziziph and other authors, I think all the issues raised are solved. Thanks for the effort to make this software and the documentation available. I am happy to recommend the publication. Best, HeXu

mailhexu commented 1 year ago

@editorialbot recommend-accept

editorialbot commented 1 year ago

I'm sorry @mailhexu, I'm afraid I can't do that. That's something only editors are allowed to do.

aziziph commented 1 year ago

@editorialbot generate pdf

editorialbot commented 1 year ago

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

editorialbot commented 1 year ago

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

lucydot commented 1 year ago

Dear @aziziph @AlexBuccheri @Panadestein -

We are getting there - I have a few outstanding points:

Happy to discuss more here, please let me know if anything is unclear, this is very much as a two-way process.

Best,

Lucy

dgolze commented 1 year ago

Dear @aziziph @AlexBuccheri @Panadestein -

We are getting there - I have a few outstanding points:

* In your repo README you have the doxygen documentation listed but there is no link to the Github pages site; I think this should be added. I know there is a link at the top of the page but this can be missed when half way down, and I'd expect all docs to be listed under documentation section.

* Do you plan to update both forms of docs? This seems it might get a bit difficult to maintain and that there might be divergence. Users need to be clear about what is the master docs.

* The GH pages docs refer to an `exascale library`: perhaps wording such as `exascale-ready library` or `exascale-optimised` might be better - as the library itself is not exascale.

* Returning to a point made at the start of the review process: currently the paper is too long and goes into too deep a level of mathematical detail. I suggest you move the mathematical section to the online documentation. Even with this section removed from the paper you will pushing the allowed word limit I think. Detailed docs are meant to be hosted online, with the paper acting as a short 1/2-page advert for the code.

* I noticed slight inconsistencies with terminology. In the section `required input and output of the library` you make several references to a library when I think you are referring to the time-frequency component specifically. If so, this needs re-wording so that there is no confusion between the two.

Happy to discuss more here, please let me know if anything is unclear, this is very much as a two-way process.

Best,

Lucy

Dear @lucydot, cc @aziziph @Panadestein @AlexBuccheri @fdelesma

We have addressed points 1-3 and 5. A short additional comment about point 2: we plan to update both forms and also want to point out that the information in the README and the website doesn't overlap. The README contains instruction how to compile etc. and further information for developers, while the website covers usage examples, benchmarks etc. We removed remaining redundancies. About point 4, we have to wait for the input of the project's PI @gonzex. Best, Dorothea

lucydot commented 1 year ago

Thanks for the update @dgolze 👍

lucydot commented 1 year ago

Hello,

Just to let you know that I will be away on leave for two weeks, so my replies will be slower than usual. Best,

Lucy

gonzex commented 1 year ago

Dear Lucy,

Thanks for your comments on our manuscript. We have revised it, and we hope it is now acceptable for publication in JOSS. In view of the paper to be more “advert”-like, we agree that the length was a concern. We have thus carefully examined the whole content of the paper. The section “Structure of the library” did not fit in this picture, and we have moved it to the Web page of GreenX. The “Mathematical framework” section has been reduced by half : we only have kept the minimum needed for the section “Required Input and Output” to be understandable by the reader. The latter is not a detailed description of the input/output, but it allows the reader to understand what the code is doing. We think that the people potentially interested need such information even in an advert-type publication. We then also performed miscellaneous removals inside the manuscript. Altogether, the paper has been reduced from 10.5 pages to 7 pages, among those 2.5 pages being bibliography (that we think is just fair to keep). This is not an exceptional length for a JOSS paper. In order to better realize whether we are in an acceptable range, we surveyed the 40 last published papers in JOSS. On Friday 25 August, joss.04913 was published. It is a 7 pages, and also includes 2.5 pages of bibliography. Thus its size is similar to ours. In the 40 last published papers, five of them are 7 pages or more (joss.04913, joss.05305,joss.05319, joss.05076, joss.05466). The longest is joss.05466 with 14 pages. We agree that we are still on the larger side, but such length is apparently acceptable. May we thus respectfully ask you to accept our manuscript in the present form ?

With our best regards, The authors

lucydot commented 1 year ago

@editorialbot generate pdf

editorialbot commented 1 year ago

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

lucydot commented 1 year ago

Thanks for the update and paper edits @gonzex and team.

I'm going to discuss this with the wider JOSS editorial team, as I think you have highlighted an inconsistency between what we ask for, and what is being published. I hope to get back to you in a week with this.

lucydot commented 1 year ago

It seems that papers < 10 pages in length are somewhat of a grey area. I'm happy to accept the paper at its current length, especially given that effort has already been put into editing down.

lucydot commented 1 year ago

@editorialbot check references

editorialbot commented 1 year ago 
Reference check summary (note 'MISSING' DOIs are suggestions that need verification):

OK DOIs

- 10.1038/s41550-017-0220-3 is OK
- 10.2307/j.ctvc778ff is OK
- 10.1051/0004-6361/201629272 is OK
- 10.1051/0004-6361/201322068 is OK
- 10.6084/m9.figshare.828487 is OK
- 10.1007/978-3-642-61609-9 is OK
- 10.3389/fchem.2019.00377 is OK
- 10.1103/PhysRevB.78.085125 is OK
- 10.1145/1874391.187410 is OK
- 10.1007/s00791-018-00308-4 is OK
- 10.1021/acs.jctc.3c00555 is OK
- 10.1007/s00791-018-00308-4 is OK
- 10.1103/PhysRev.126.413 is OK
- 10.1103/PhysRev.129.62 is OK
- 10.1063/1.462485 is OK
- 10.1021/ct5001268 is OK
- 10.1103/PhysRevB.90.054115 is OK
- 10.1103/PhysRevB.94.165109 is OK
- 10.1021/acs.jctc.0c01282 is OK
- 10.1103/PhysRevLett.74.1827 is OK
- 10.1103/PhysRev.139.A796 is OK
- 10.1002/wcms.1344 is OK
- 10.1103/PhysRevB.84.241201 is OK
- 10.1103/PhysRevB.71.193102 is OK
- 10.1021/acs.jctc.6b00380 is OK
- 10.1038/s41597-020-0385-y is OK
- 10.1021/acs.jctc.0c00693 is OK
- 10.1021/acs.jpclett.7b02740 is OK
- 10.1021/acs.jctc.7b00770 is OK
- 10.1088/1367-2630/14/5/053020 is OK
- 10.1007/BF00655090 is OK
- 10.48550/arXiv.1108.4417 is OK
- 10.1016/S0010-4655(98)00174-X is OK
- 10.1103/PhysRevB.13.4274 is OK
- 10.1103/PhysRevA.73.012511 is OK
- 10.1103/PhysRevB.96.155207 is OK
- 10.1016/j.cpc.2018.09.003 is OK
- 10.1016/j.cpc.2014.10.021 is OK
- 10.1021/acs.jctc.9b01235 is OK
- 10.1021/acs.jctc.1c00101 is OK
- 10.1021/acs.jctc.1c00308 is OK
- 10.3389/fchem.2021.736591 is OK
- 10.1021/acs.jctc.3c00512 is OK
- 10.1021/acs.jctc.0c00600 is OK
- 10.1021/acs.jctc.8b00177 is OK
- 10.1021/acs.jctc.6b01235 is OK
- 10.1021/acs.jctc.2c00774 is OK
- 10.1063/1.5090605 is OK
- 10.1016/0009-2614(91)80078-C is OK
- 10.1063/1.1809602 is OK
- 10.1103/PhysRevB.94.035118 is OK
- 10.1007/s10853-012-6570-4 is OK
- 10.1007/s00214-011-1084-8 is OK
- 10.1021/ct4002202 is OK
- 10.1103/RevModPhys.74.601 is OK
- 10.1021/acs.jctc.6b00840 is OK
- 10.1103/PhysRevB.85.155129 is OK
- 10.1016/j.cpc.2017.06.012 is OK
- 10.48550/arXiv.2306.16066 is OK

MISSING DOIs

- None

INVALID DOIs

- -- is INVALID
lucydot commented 1 year ago

Dear Green-X team (@aziziph @Panadestein @AlexBuccheri @fdelesma @dgolze)

lucydot commented 1 year ago

Post-Review Checklist for Editor and Authors

Additional Author Tasks After Review is Complete

Editor Tasks Prior to Acceptance

gonzex commented 1 year ago

Thanks for the acceptance ! I see that there is some (small) work on our side. This will be done soon ...

aziziph commented 1 year ago

Dear @lucydot

We would like to thank you for the acceptance. Subsequently, we have completed the "Author Tasks After Review is Complete".

Best regards, On behalf of the authors

lucydot commented 1 year ago

@editorialbot generate pdf

lucydot commented 1 year ago

@editorialbot check references

editorialbot commented 1 year ago 
Reference check summary (note 'MISSING' DOIs are suggestions that need verification):

OK DOIs

- 10.1038/s41550-017-0220-3 is OK
- 10.2307/j.ctvc778ff is OK
- 10.1051/0004-6361/201629272 is OK
- 10.1051/0004-6361/201322068 is OK
- 10.6084/m9.figshare.828487 is OK
- 10.1007/978-3-642-61609-9 is OK
- 10.3389/fchem.2019.00377 is OK
- 10.1103/PhysRevB.78.085125 is OK
- 10.1145/1874391.187410 is OK
- 10.1007/s00791-018-00308-4 is OK
- 10.1021/acs.jctc.3c00555 is OK
- 10.1007/s00791-018-00308-4 is OK
- 10.1103/PhysRev.126.413 is OK
- 10.1103/PhysRev.129.62 is OK
- 10.1063/1.462485 is OK
- 10.1021/ct5001268 is OK
- 10.1103/PhysRevB.90.054115 is OK
- 10.1103/PhysRevB.94.165109 is OK
- 10.1021/acs.jctc.0c01282 is OK
- 10.1103/PhysRevLett.74.1827 is OK
- 10.1103/PhysRev.139.A796 is OK
- 10.1002/wcms.1344 is OK
- 10.1103/PhysRevB.84.241201 is OK
- 10.1103/PhysRevB.71.193102 is OK
- 10.1021/acs.jctc.6b00380 is OK
- 10.1038/s41597-020-0385-y is OK
- 10.1021/acs.jctc.0c00693 is OK
- 10.1021/acs.jpclett.7b02740 is OK
- 10.1021/acs.jctc.7b00770 is OK
- 10.1088/1367-2630/14/5/053020 is OK
- 10.1007/BF00655090 is OK
- 10.48550/arXiv.1108.4417 is OK
- 10.1016/S0010-4655(98)00174-X is OK
- 10.1103/PhysRevB.13.4274 is OK
- 10.1103/PhysRevA.73.012511 is OK
- 10.1103/PhysRevB.96.155207 is OK
- 10.1016/j.cpc.2018.09.003 is OK
- 10.1016/j.cpc.2014.10.021 is OK
- 10.1021/acs.jctc.9b01235 is OK
- 10.1021/acs.jctc.1c00101 is OK
- 10.1021/acs.jctc.1c00308 is OK
- 10.3389/fchem.2021.736591 is OK
- 10.1021/acs.jctc.3c00512 is OK
- 10.1021/acs.jctc.0c00600 is OK
- 10.1021/acs.jctc.8b00177 is OK
- 10.1021/acs.jctc.6b01235 is OK
- 10.1021/acs.jctc.2c00774 is OK
- 10.1063/1.5090605 is OK
- 10.1016/0009-2614(91)80078-C is OK
- 10.1063/1.1809602 is OK
- 10.1103/PhysRevB.94.035118 is OK
- 10.1007/s10853-012-6570-4 is OK
- 10.1007/s00214-011-1084-8 is OK
- 10.1021/ct4002202 is OK
- 10.1103/RevModPhys.74.601 is OK
- 10.1021/acs.jctc.6b00840 is OK
- 10.1103/PhysRevB.85.155129 is OK
- 10.1016/j.cpc.2017.06.012 is OK
- 10.48550/arXiv.2306.16066 is OK

MISSING DOIs

- None

INVALID DOIs

- None
editorialbot commented 1 year ago

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

lucydot commented 1 year ago

@editorialbot set v1.0.0 as version