[Pw_forum] HSE

Leonardo Matheus Marion Jorge leommj at usp.br
Sat May 28 05:35:49 CEST 2011


I would like to know exactly which "version" of HSE is implemented on Quantum-ESPRESSO.
In the original HSE work a value for the screening parameter w is used, but on an errata another value is given.

In recent publications they are usually called HSE03 (which uses w_{HF}=0.15/sqrt(2) and w_{PBE}=0.15 x 2^(1/3) ) and HSE06 (w_{HF}=w_{PBE}=0.15).

Looking at the code insde funct.f90 I found "screening_parameter = 0.106", which is the value of w_{HF} used on HSE03, which induces me to think that it's this "version" that is implemented.
I couldn't find though if this value is used also for w_{PBE} (which would be a mistake) or not (and w_{PBE} is corrected at a later point in calculation).

Can someone give me some info?


Leonardo Jorge
PhD Student
Instituto de Física, Universidade de São Paulo, Brazil

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