[CP2K:3196] DKH relativistic effect with spin-orbit interaction ?

Hanning Chen chenh... at gmail.com
Mon Apr 11 15:35:40 CEST 2011


Dear Juerg,

  Thanks for your clarification. Is there any way to account for the
spin-orbit interaction in CP2k?

 Hanning


On Mon, Apr 11, 2011 at 3:14 AM, <hut... at pci.uzh.ch> wrote:

> Hi
>
> the DKH code is scalar relativistic only. Note that this part
> of the code has been disabled in recent versions due to
> maintenance issues.
>
> regards
>
> Juerg Hutter
>
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich               E-mail:  hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: Hanning Chen
> Sent by: cp... at googlegroups.com
> Date: 04/11/2011 07:02AM
> Subject: [CP2K:3194] DKH relativistic effect with spin-orbit interaction ?
>
> Dear Cp2k community,
>
>   I am wondering whether the Douglas-Kroll-Hess relativistic effect
> implemented in CP2k includes spin-orbit interaction?
>
>   In other words, does the DKH Hamiltonian have one or two components?
>
>   Thanks.
>
> Hanning Chen
>
> Department of Chemistry
> Northwestern University
> Evanston, IL 60091
>
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