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BVWN5 Functional #1111

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dgasmith opened this Issue Jul 30, 2018 · 6 comments

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dgasmith commented Jul 30, 2018

As noted here, we seem to be missing a functional that GAMMES has. It would be great to add to our functional library. The functional is below, all that is need is to find the original paper that this came from.

bvwn5_func = {
    "name": "BVWN5",
    "x_functionals": {
        "GGA_X_B88": {}
    },
    "c_functionals": {
        "LDA_C_VWN": {}
    }
}

@dgasmith dgasmith added this to the Psi4 1.3 milestone Jul 30, 2018

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PeterKraus Aug 9, 2018

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Could I have a "reference" value for BVWN5 and ideally also for BVWN3 (ideally for the dft-bench-ionization and dft-bench-interaction) from GAMESS?

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PeterKraus commented Aug 9, 2018

Could I have a "reference" value for BVWN5 and ideally also for BVWN3 (ideally for the dft-bench-ionization and dft-bench-interaction) from GAMESS?

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susilehtola Aug 14, 2018

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This doesn't really even seem to be a functional...

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susilehtola commented Aug 14, 2018

This doesn't really even seem to be a functional...

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dgasmith Aug 22, 2018

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Found in the docs here: http://classic.chem.msu.su/gran/gamess/dft.html

If we can get a reference and citation I say put it in, otherwise it might be wise to drop it.

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dgasmith commented Aug 22, 2018

Found in the docs here: http://classic.chem.msu.su/gran/gamess/dft.html

If we can get a reference and citation I say put it in, otherwise it might be wise to drop it.

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JonathonMisiewicz Aug 22, 2018

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The correlation reference you're looking for is: S. H. Vosko, L. Wilk, and M. Nusair, “Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis,” Can. J. Phys., 58 (1980) 1200-11.

I just wasn't sure if there needed to be a reference for the specific x/c combination.

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JonathonMisiewicz commented Aug 22, 2018

The correlation reference you're looking for is: S. H. Vosko, L. Wilk, and M. Nusair, “Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis,” Can. J. Phys., 58 (1980) 1200-11.

I just wasn't sure if there needed to be a reference for the specific x/c combination.

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susilehtola Aug 22, 2018

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That's for the correlation, not the xc combination.

It seems stupid to have this in, since this is really nothing but a combination of two published exchange and correlation functionals.

Instead, the parser should be developed to have a shorthand for exchange and correlation functionals. Like "S" for LDA exchange, "B" for Becke88 and so on. And then go through all the possible combinations to figure out what was specified.

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susilehtola commented Aug 22, 2018

That's for the correlation, not the xc combination.

It seems stupid to have this in, since this is really nothing but a combination of two published exchange and correlation functionals.

Instead, the parser should be developed to have a shorthand for exchange and correlation functionals. Like "S" for LDA exchange, "B" for Becke88 and so on. And then go through all the possible combinations to figure out what was specified.

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PeterKraus Aug 27, 2018

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Instead, the parser should be developed to have a shorthand for exchange and correlation functionals.

Not sure I agree on this one. While such parsers are common in other codes, personally I think it's a wasted effort when one uses libxc - most folks who want "non-standard" combinations of exchanges and correlations know what they're doing, and they will be comfortable with the dict-based interface (if they aren't, it's a failure of the docs more than anything). Obviously, it doesn't hurt to have the common options (such as BLYP, SVWN, PW91, PBE...) pre-defined and checked for regressions.

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PeterKraus commented Aug 27, 2018

Instead, the parser should be developed to have a shorthand for exchange and correlation functionals.

Not sure I agree on this one. While such parsers are common in other codes, personally I think it's a wasted effort when one uses libxc - most folks who want "non-standard" combinations of exchanges and correlations know what they're doing, and they will be comfortable with the dict-based interface (if they aren't, it's a failure of the docs more than anything). Obviously, it doesn't hurt to have the common options (such as BLYP, SVWN, PW91, PBE...) pre-defined and checked for regressions.

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