varadharajan.srinivasan at gmail.com
Sun Jun 7 05:23:49 CEST 2015
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.
On Sat, Jun 6, 2015 at 6:33 PM, Matteo Cococcioni <matteo at umn.edu> 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)
> 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?
>> Asst. Prof., Chemistry
>> IISER Bhopal
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
> Pw_forum mailing list
> Pw_forum at pwscf.org
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