[QE-users] ph.x Raman calculations

[Jessica Johnson]

Hello all,

I wanted to give a very late thank you for the responses to my question (from last year!). I never received them in my own email for some reason but only came across the responses yesterday in a google search.

Thank you all for your detailed suggestions. They are very much appreciated even if i clumsily missed them when originally given.

Jessica Johnson
________________________________
From: Jessica Johnson
Sent: Monday, March 29, 2021 12:53 PM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: ph.x Raman calculations

Hello QE world,

I have a very general question about Raman calculations (I will include that I am using QE version 6.4.1 per the posting guidelines in case that helps my answer my question).

Background: I am calculating Raman shifts in strained 2D MoS2 polymorphs.

It was mentioned to me to by a non-QE user (but a computational chemist) that adding a correction for anharmonicity is sometimes done for Raman calculations, at least in other software packages.  Having read "QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials", I understood that anharmonicity is taken into account with the inclusion of second and third order energy derivatives. Am I understanding this correctly? If I am, I would conclude that the suggestion made to me (referenced above) would be moot.

If I am misunderstanding, are there post-processing procedures I should include?

(This is my first time posting. I believe I have adhered sufficiently to the posting guidelines, but apologies in advance if I missed something.)

thank you,
Jessica Johnson
Graduate Research Assistant
Materials Science and Engineering Department
Rutgers University, New Brunswick
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