[CP2K-user] hybrid functionals

Elaheh Akhoundi akhoundi... at gmail.com
Fri Dec 18 16:10:52 UTC 2020


Hi all,
I am trying to plot the band structure using hybrid functionals. I am 
planning to get the Kohn Sham Hamiltonian and plot the band structure. I 
started using cp2k recently and I am not sure whether the Kohn Sam 
Hamiltonian that is printed includes contributions from the Hartree-Fock  
operator as well or does it only include the DFT part?
Many thanks in advance, 
Elaheh
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