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I want to create a nanoparticle of CuO and predict it's structure. I've done unit cell relaxation with Quantum ESPRESSO. One tool to predict nanocluster structure is Calypso which is PSO-based. I'm using Quantum ESPRESSO with it. If anyone does Calypso structure prediction, what are some ways for predicting nanocluster structure? I want to use this nanostructure to calculate TDDFT and some other optical properties.

If there is any other way to predict a nanoparticle's structure (without Calypso) please let me know.

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    $\begingroup$ Can you rephrase your question to make it more clear? What exactly are you looking to find/achieve? $\endgroup$
    – Xivi76
    Aug 11, 2020 at 22:32
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    $\begingroup$ I agree with Xivi76. What exactly do you mean by "run a nanoparticle structure" ? What precisely do you want to do? We will need to close the question if you cannot explain to us what it is that you want to do. $\endgroup$
    – Nike Dattani
    Aug 11, 2020 at 23:55
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    $\begingroup$ Is it understandable now? Please let me know. $\endgroup$
    – Shafayet Rahat
    Aug 12, 2020 at 4:57
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    $\begingroup$ It's better. I've made some edits now that I think I understand that the question is about how to predict a nanoparticle's structure, using Calypso with QE (or some completely different software). You might need to tell people what the reason is for your need to predict a nanoparticle structure, since the method may depend on what you need the calculation for. But let's see if there's someone that can help. $\endgroup$
    – Nike Dattani
    Aug 12, 2020 at 6:43
  • $\begingroup$ If you post on twitter and tag @StackMatter we can re-tweet for you. Also if you tag the authors of Quantum ESPRESSO / Calypso, it will help. It worked for this question: mattermodeling.stackexchange.com/questions/1921/… As you see that the main developer of the software answered, and then someone also got their grad student to answer, both of them were not users of this site before, and both of them interacted with this tweet: twitter.com/StackMatter/status/1291159713636405249 Let us know when you do it! $\endgroup$
    – Nike Dattani
    Sep 26, 2020 at 20:44

1 Answer 1

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1) Using CALYPSO with Quantum ESPRESSO

I want to create a nanoparticle of CuO and predict it's structure. I've done unit cell relaxation with Quantum ESPRESSO. One tool to predict nanocluster structure is Calypso which is PSO-based. I'm using Quantum ESPRESSO with it. If anyone does Calypso structure prediction, what are some ways for predicting nanocluster structure?

I've never used CALYPSO but you could follow this tutorial

2) DFT on nanoclusters [The general stuff]:

You can refer to this video

3) TDDFT on nanoclusters [TurboTDDFT + Quantum ESPRESSO]:

I want to use this nanostructure to calculate TDDFT and some other optical properties.

Although I'm not an avid used of this software I've heard that this can be done via the TurboTDDFT software along with Quantum ESPRESSO.

  • TurboTDDFT software: It is an implementation of the Liouville–Lanczos approach to linearized time-dependent density-functional theory, designed to simulate the optical spectra of molecular systems made of up to several hundred atoms.

Acquistion of the code as per comments in the paper:

Additional comments: !!!!! The distribution file for this program is over 254 Mbytes and therefore is not delivered directly when download or E-mail is requested. Instead a html file giving details of how the program can be obtained is sent.

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