Dear Matteo, Thanks. I will eagerly await your port.
I figured V had to be calculated this way but I wasn't able to get this clearly out of the paper from your paper. I will read more carefully. Best, Vardha. On Sat, Jun 6, 2015 at 6:33 PM, Matteo Cococcioni <[email protected]> wrote: > Dear Vardha, > > DFT+U+V is not yet available on the latest version of QE, but I'm working > to port it, so stay tuned on this same channel :-). Hopefully it won't take > too long. > If you compute U using PRB 0235105 (2005) you are also computing V (as > off-diagonal element of the interaction matrix). You can find all the > details in > J. Phys.: Condens. Matter 22 055602 (2010) > > Best, > > Matteo > > > On Sat, Jun 6, 2015 at 10:48 AM, Varadharajan Srinivasan < > [email protected]> wrote: > >> Dear all, >> >> I was wondering if DFT+U+V option is available in the latest versions of >> QE? I am testing this on some covalent systems. Also, is it possible to >> calculate the V from linear response just like the U? If so, could anyone >> point me to a good reference? >> >> Thanks, >> Vardha. >> >> Asst. Prof., Chemistry >> IISER Bhopal >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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