I'm pretty new to DFT calculations but I'm trying to learn how to do X-ray photoelectron spectroscopy (XPS) calculations, particularly for open-shell molecular systems in common non-periodic DFT codes.

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    $\begingroup$ You may have a look at my answer here: mattermodeling.stackexchange.com/questions/4154/…. However this answer only covers molecular codes, and I'm eager to see if anyone can comment on how to do these type of calculations with periodic codes. $\endgroup$
    – wzkchem5
    Commented Mar 21, 2022 at 20:01
  • $\begingroup$ +1. Welcome to our new community Ademola, and thank you for contributing your question here! We hope to see much more of you in the future. Thank you @Tristan for making improvements. $\endgroup$ Commented Mar 22, 2022 at 1:09
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    $\begingroup$ @wzkchem5 since your answer addresses the molecular part, do you think it would make sense to mark this question as a duplicate and extend the prior question to also specifically ask how this can be done for periodic code? That would collect all the answers in one place $\endgroup$
    – Tyberius
    Commented Mar 22, 2022 at 2:28
  • $\begingroup$ @Tyberius would that discourage people from answering the earlier question, given that it already had an answer (although it was only a partial one)? I would assume that a question with no existing answer has a higher chance of being answered $\endgroup$
    – wzkchem5
    Commented Mar 22, 2022 at 8:21
  • $\begingroup$ @wzkchem5 Your answer covers XAS not XPS. Maybe a shorter answer for a molecular calculation of XPS is appropriate here (given changes at the DFT/post processing level). I think this is a similar question to the "duplicate" but this question does address XPS not XAS (although we can argue they are similar in nature, I think). $\endgroup$ Commented Mar 22, 2022 at 12:48


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