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 >
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