I'm looking for an example files for ground state (GS) vs excited state (ES) calculation for a non-magnetic materials in Quantum Espresso. For ES, I used nspin = 0, tot_magnetization = 0, while keeping everything else same as GS input file. But I am not 100% sure about this approach. So any help with info/link/examples would be much appreciated. Thanks!
Hello,
You can't get excited state properties from standard DFT because it's outside the scope of the theory, since fundamentally it describes the ground state at 0K. However, you can get some of these properties from TD-DFPT which is also implemented in QE, depends on what you want to calculate. You can find inputs and examples inside the TDDFPT/examples in QE folder, you should check there to see all its capabilities. Otherwise you also have the option to use a many-body method like GW, which is very state of the art for this kind of calculation.
Regards,
Abdullah Al Maruf
The best way is to use the post-processing code: Yambo after Quantum Esspresso's Ground-state calculation.
Yambo code resorts to previously computed electronic structure, usually at the Density Functional Theory (DFT) level and for this reason, it is interfaced with the most used plane-wave DFT code used in the scientific community: Quantum ESPRESSO.
You can find more detail and example in the following link: http://www.yambo-code.org/wiki/index.php?title=Tutorials
Sabuhi Badalov, Thank you very much for the valuable information! I really appreciate it.
Bruno Cucco I really appreciate your insight on this! Thanks very much!
For excited-state calculations you can try BerkeleyGW. Maybe it could help
https://berkeleygw.org/
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