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HF calculations one center terms (LHFONE)

Posted: Wed Oct 26, 2016 1:49 pm
by cpp6f
While browsing through the source code, I can across the undocumented option LHFONE. This appears to calculate exact exchange within the one-center representation but not in the planewave representation. Since the latter is the expensive part, this seems like a cheap (though approximate) way to use hybrid functionals
I've thought about a method like this before; it's in the same line as GGA+U, but seems like it could be more accurate since it lies somewhere in the middle of the spectrum between GGA+U and full hybrid functionals. I'd like to play around with this method on some of the systems I've been studying with GGA+U
My question is whether the implementation of this method is working (i.e., no known bugs) and if it does what I think it does. If so, I'd like to experiment with it a bit and see if it works better than the GGA+U I've been using so far

Re: HF calculations one center terms (LHFONE)

Posted: Thu Sep 12, 2024 7:03 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

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