Re: Does ADF has LDA+U ?

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Re: Does ADF has LDA+U ?

From: Alvin Chang <histhinking_at_email.domain.hidden>
Date: Tue, 8 Nov 2005 23:08:12 +0800

Thank you, Mr Lenthe,Mr Mihail and Mr Banderia!
Thanks a lot for all your kindly help~

I use ADF to calculate relatively small system such as complex of TM
and small molecules , not aiming to calculate periodical system using
Band package. At the current stage, I calculate compound including
lanthanide, but usually failed to find the real ground state, such
as NdO, SmO. those elements whose 4f shell are neither empty(0),nor
full filled(14), nor half-filled(7), are rather difficult to deal with
its occupations. I'm told that the problem maybe has somthing to do
with the improper approximation of LDA on the correlation of 4f
electrons,and LDA+U is a feasible solution in some cases.That's the
reason why I want to know whether ADF has any countermeasure like
LDA+U.

as far as now, hybrid-GGA and meta-GGA are only available in the
post-SCF energy calculation in adf2004.Thus,it's not accessable to
introduce some portion of Hartree-Fock exchange to exchange functional
 in SCF calculation.

Another question about the xc, In p.69 of the "ADFUsersGuide",it says
in the remarks:
"The Stoll formula is considered to be a correlation correction to the
Local Density Approximation.
It is conceptually not correct to use the Stoll correction and apply
non-local gradient (GGA) corrections to the correlation". Does it mean
that's wrong if I customize the xc section like this

"xc
 LDA VWN Stoll
GGA Becke Perdew
end"

Alvin Chang

--
so let us be up and doing
with a heart for any fate
still pursuing and still achieving
learn to labor and to wait
Received on 2005-11-08 16:06:30

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