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TDDFT calculations + k point sampling


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  • From: "Rajdeep Saha" <rsaha@pas.rochester.edu>
  • To: forum@abinit.org
  • Subject: TDDFT calculations + k point sampling
  • Date: Wed, 27 Jul 2005 16:47:34 -0400 (EDT)
  • Importance: Normal

Dear Sir ,

I am new to ABINIT and I intend to use it to carry out TDDFT calculations
on PPV.I am using iscf=-1(ixc=1) for doing the calculations but this only
allows the gamma point as a single k-point.Is it possible to use more k
points for TDDFT calculations?
My molecule is an isolated infinite chain.I also used ixc=20,21
(Fermi-Amaldi functional) , are pseudopotentials with pspxc=1,good for
this exchange correlation ?
How else could TDDFT calculations be carried out?

Thanks,

Rajdeep Saha


--
Rajdeep Saha
Department of Physics & Astronomy
University of Rochester
Hutchison Hall 428
Phone:(585)273-5687(office)
(585)317-1578(mobile)
email:rsaha@pas.rochester.edu




  • TDDFT calculations + k point sampling, Rajdeep Saha, 07/27/2005

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