[QE-users] SIMPLE code for defects

[Eric Glen Suter]

Hello,


I study transition metal dopants in potassium niobate. I'd like to calculate optical properties of these systems via the GW formalism and it seems like the SIMPLE code is just the ticket. The pure system is a semiconductor, but the introduction of a transition metal dopant requires me to use a small smearing. According to the arXiv paper on the SIMPLE code, the code uses either the independent particle approximation or the Bethe-Salpeter equation depending on whether the system is metallic or insulating. If possible, I'd be grateful for some insight as to whether I'd need to stick with the IP approach for my doped systems, or if there is some workaround for applying the BSE approach to them. Thank you in advance for any help you can offer.


Best regards,

Eric Suter

PhD candidate, Physics and Astronomy

University of Georgia
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