hybrid functionals with band

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I was wondering if Eric could code in HSE and or PBE0 into band. there is very little use of GGA or even worse LDA functionals in calculating electronic structure of solids as they miss it badly. hybrid functionals have a chance or LDA-U. neither is in band, I assume from the manual, so was wondering if Eric could code those in

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just read in the nwchem 6.1 announcement about Hybrid DFT Exchange HSE plane wave. is that in band or just in pspw? why does band lack so many functionals when pspw and band are essentially the same thing?
Edited On 7:28:23 PM PST - Wed, Feb 1st 2012 by Jbaltrus

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today ran PBE0 band optimization, worked. interestingly, only HSE is implemented in band from hybrids, not pbe0, as noted in the manual. very confusing
Edited On 8:03:26 PM PST - Thu, Feb 2nd 2012 by Jbaltrus

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I'll make sure that I fix the manual.


Unfortunately, some of the functionality in the band code is not quite finished. I've been working on this as much as I can, but my priorities over the last 6 months have been on free energy simulations and a new paw implementation in the code. I'll keep you posted as I finish various band capabilities


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