How to cite CP2K in a paper

[eft rsd]

Simply as stated in the title

How CP2K should be cited formly in a paper?

eft

[Samuel Andermatt]

There should be a section "R E F E R E N C E S" in the output that suggests which papers to cite. It is dynamic and depends on the kind of simulation you performed.

[Leopold Talirz]

The list that Samuel mentions can get very long indeed and I couldn't help but notice that even the CP2K developers themselves don't always seem to use it.

For example, in http://pubs.acs.org/doi/abs/10.1021/ct4002202 they use

(78) The CP2K developers group, 2013. CP2K is freely available from http://www.cp2k.org/ (accessed May 15, 2013).

which, if I remember correctly, used to be the format advocated on the cp2k website at some point (I am, however, not able to find this information anymore).

In a more recent example http://pubs.rsc.org/en/content/articlepdf/2016/nr/c5nr08953k, they cite a review paper 

(26) J. Hutter, M. Iannuzzi, F. Schiffmann and J. VandeVondele, Wiley Interdiscip. Rev.: Comput. Mol. Sci., 2014, 4, 15–25.

Whatever the currently desired format is, I would strongly suggest to spend a few words on this in an FAQ item "How to cite CP2K" at https://www.cp2k.org/faq

After all, this is one of the most important ways of acknowledging the hard work of the developers we all rely on.

Best wishes,

Leopold

[Yifei Liu]

I am wondering about this too. There still does not seem to be any specific information on the CP2K website.

Michelle

[Leopold Talirz]

Coming back to this question: There are actually at least two scenarios, in which people might want to cite cp2k:

 * When using CP2K to perform a set of calculations. I understand that in this case you would like users to cite all papers shown in the "REFERENCES" section of the output. This is fine, but given that the list can easily grow to 10 references or more, I think it is good to remind people that you indeed would like all of these papers to be cited.

 * When mentioning CP2K as part of a list of codes (e.g. codes supported by plugins through AiiDA, open-source QM chemistry codes, ...) where more than one citation per code is not reasonable. 

   What is the suggested way to cite cp2k in this context?

If you let me know your preferences and give me the edit rights, I'll even add it to the FAQ myself... it's such an easy thing to do!

[Thomas Kühne]

Dear Leopold, 

the new CP2K/Quickstep paper has been just published yesterday 

within JCP's „Electronic Structure Software“ Special Topic as: 

J. Chem. Phys. 152, 194103 (2020) 

https://doi.org/10.1063/5.0007045

Best, 

Thomas

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Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

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Germany

tdku...@mail.upb.de

+49/(0)5251/60-5726

[Leopold Talirz]

Thanks Thomas!

I've created a first draft of the page here: https://www.cp2k.org/citing_cp2k Feel free to edit & improve.

I think all that is needed is to move it under the "faq" section in the sitemap in order to show up in the list of FAQs. I don't think I have the rights to do that (?) so I would ask some one else to please take care of this.

Best,

Leo

On Wednesday, 20 May 2020 11:35:31 UTC+2, tkuehne wrote:

Dear Leopold, 

the new CP2K/Quickstep paper has been just published yesterday 

within JCP's „Electronic Structure Software“ Special Topic as: 

J. Chem. Phys. 152, 194103 (2020) 

https://doi.org/10.1063/5.0007045

Best, 

Thomas

Am 13.05.2020 um 15:42 schrieb Leopold Talirz <leopol...@gmail.com>:

Coming back to this question: There are actually at least two scenarios, in which people might want to cite cp2k:

 * When using CP2K to perform a set of calculations. I understand that in this case you would like users to cite all papers shown in the "REFERENCES" section of the output. This is fine, but given that the list can easily grow to 10 references or more, I think it is good to remind people that you indeed would like all of these papers to be cited.

 * When mentioning CP2K as part of a list of codes (e.g. codes supported by plugins through AiiDA, open-source QM chemistry codes, ...) where more than one citation per code is not reasonable. 

   What is the suggested way to cite cp2k in this context?

If you let me know your preferences and give me the edit rights, I'll even add it to the FAQ myself... it's such an easy thing to do!

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