hybrid functionals with periodic boundary conditions

Florian Schiffmann flosch... at gmail.com
Sun Mar 22 09:22:00 UTC 2015


this warning is about the operator when you calculate the exchange 
potential. The normal exchange uses <ab¦1/r¦cd>. The decay of the 1/r 
operator is very slow which causes a problem in PBC. In CP2K there are 
other operators for this term which are more suitable with PBC. One is that 
the integration is only performed up to a given cutoff radius instead of 
the whole space and the other uses a HSE like approach in which (if I am 
not completely mistaken) an erf is used.
Have a look in the HF section INTERACTION_POTENTIAL. For truncation you 
will have to use the t_c_g.dat file in addtion. And maybe a long range 

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