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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