Spin-orbit pseudopotential

General discussion of the Cambridge quantum Monte Carlo code CASINO; how to install and setup; how to use it; what it does; applications.
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varelse
Posts: 44
Joined: Mon Jun 10, 2013 10:17 pm

Spin-orbit pseudopotential

Post by varelse »

What does the "spin-orbit pseudopotential" exactly mean? Should I use both Dirac-Fock and spin-orbit potential to include the spin-orbit effect? If yes, how can I use both in Gaussian?
Mike Towler
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Joined: Thu May 30, 2013 11:03 pm
Location: Florence
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Re: Spin-orbit pseudopotential

Post by Mike Towler »

Hi Blazej,

Solving the Schroedinger equation with Dirac-Fock AREP pseudopotentials will result in the inclusion of scalar relativistic effects (i.e. mass polarization
term, mass velocity term, Darwin terms, and retardation terms), but not spin-orbit potentials.

The spin-orbit data given in the CASINO library can be used in addition to the pseudopotentials to describe the fine structure, and this should make results more accurate BUT almost no packages use them. I wouldn't bother unless your research is specifically about this.

Cheers,
Mike
perez2014
Posts: 4
Joined: Fri Mar 21, 2014 3:25 pm

Re: Spin-orbit pseudopotential

Post by perez2014 »

hi

I've just come across this email from long ago, and I happen to be looking at a topic related to pseudopotentials that include spin-orbit effects

it is probably unrelated to the interest of the person asking, but, I would like to mention HGH pseudopotentials (Hartwigsen, Goedecker and Hutter, 1998) which are norm-conserving and they include spin-orbit effects (as an option). You can find the HGH pseudopotentials for many elements in the website www.abinit.org

regards

Manuel
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