The ABINIT Users Mailing List ( CLOSED )

[Nicola Marzari <marzari@mit.edu>]

Dear Jack,

the molecular catalysts that do water splitting are transition-metal
complexes that are not described correctly by most approximations to
DFT. QMC does not help that much, if you start from a nodal surface that
is qualitatively wrong. We believe in DFT+U approaches (and have 
published recently on the matter), but there is no point in data
mining structures and energetics that have barriers in error by
more than 1eV. The problem is more on self-interaction than weak
van-der-Waals.


                                nicola


Shultz, Jack wrote:
> Thank you Nichols. I will need to do more reading. I often find myself 
> getting lost when trying to understand quantum simulations. I lack much 
> of the vocabulary or sufficient background knowledge to understand most 
> of the literature I find. But your explanation seems simple. I am also 
> trying to get in touch with the developers of QMC@Home to get an idea on 
> implementing QMC for my project.
>
>  
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Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari@mit.edu http://quasiamore.mit.edu