[Pw_forum] DFT+U+V

Matteo Cococcioni matteo at umn.edu
Sat Jun 6 15:03:36 CEST 2015

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)



On Sat, Jun 6, 2015 at 10:48 AM, Varadharajan Srinivasan <
varadharajan.srinivasan at gmail.com> 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
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