[QE-users] Gw assisted relaxation calculation

[Johnson, Miles R.]

Hello,

There are various programs which take the output of quantum espresso and perform the GW approximation on top of it, but these all keep whatever crystal structure parameters quantum espresso outputs. Thus if the relaxation calculation from quantum espresso fails to capture the correct crystal structure, the GW approximation will still result in inaccurate physical properties.

Is there any way in quantum espresso, or through interfacing with another program, one can perform a relaxation calculation assisted by the GW approximation to increase the accuracy of the final crystal structure?

Best,
Miles


Miles Johnson
PhD Candidate in Applied Physics
California Institute of Technology
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