[Pw_forum] V_loc |psi> in h_psi

Stefano Baroni baroni at sissa.it
Thu Nov 3 15:05:46 CET 2011

Youn-Peng: V_local is diagonal in the coordinate representation, that's why it is conveniently calculated in real space (in pw.x, as well as in any sensible modern plane-wave electronic-structure code). SB

On Nov 2, 2011, at 11:49 PM, Yun-Peng Wang wrote:

> Hi,
> I am looking at the pwscf code. When computing H|psi>, the kinetic part 
> and nonlocal part are performed in k-space, however the local part 
> V_local|psi> is performed in real space. I think calculation of local 
> part V_local|psi> in k-space is more convenient if V_local can be 
> transformed into k-space. What is the problem forbidding k-space 
> calculation of V_local|psi> ?
> best wishes,
> Yun-Peng
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Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget

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