5
$\begingroup$

I am a grad student looking to simulate several XAS/XES and potentially RIXS spectra for some strongly correlated metal-oxides. The materials in question will likely require solving the Bethe-Salpeter equation in order to fully describe the many body effects.

I was thinking to use OCEAN() to do this but the installation on the computing cluster I have been using is having a few problems with regards to running scripts that I just don't seem to be able to get over, such as not running DFT calculations in Abinit in parallel, despite the flag being given for mpirun -n N parallelism.

On the other hand, a friend of mine has used Quantum Espresso and we are both somewhat familiar with it. Can someone give me advice as to whether QE's XSPECTRA.x or Ocean would be better for getting into XAS/XES calculations? I am willing to learn either one, but I would appreciate using the one with the easiest learning curve.

$\endgroup$

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.