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
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.