SDD vs Stuttgart Pseudopotential: Exploring the Difference

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In summary, the conversation is about different terms and acronyms related to simulation software, particularly the SDD and Stuttgart pseudopotential. The difference between these two is discussed, as well as the concept of Stuttgar t effective core SDD basis set. The conversation also references a website and an article for further information.
  • #1
hiltac
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Hello !
I don't really undestand the difference between these two terms.
Stuttgart Librairy is a pseudopotential, right ?
What is SDD? (I've seen that this is a EDP too is that ok?)

So what does that mean if we say that we take a Stuttgar t effective core SDD basis set ?
What is the difference between SDD and Stuttgart pseudopotential ?
Thank you
 
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  • #2
Sorry I made a mistake it's not EDP but of course ECP (for SDD)
 
  • #3
What are you referring too? There are more three-letter acronyms in your posting than digestible for me ;-).
 
  • #4
You're right !
ECP = electron core potential
And the SDD I don't know what is it...
On this site you can find the SDD and Stuttgart but I don't understand what is the difference between the 2 to be able to understand what means if we say that we take a Stuttgar t effective core SDD basis set.
http://www.gaussian.com/g_tech/g_ur/k_pseudo.htm

thank you !
 
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  • #5
I've never seen such a strange website. Obviously it's about some simulation software, but what the heck is it doing? I've no clue! In our field at least we write, what our software is doing, so that anybody can understand at least this :-):

https://gibuu.hepforge.org/trac/wiki
 

FAQ: SDD vs Stuttgart Pseudopotential: Exploring the Difference

What is the difference between SDD and Stuttgart Pseudopotential?

SDD (Screened Exchange and Correlation Pseudopotential) and Stuttgart Pseudopotential are both methods used in electronic structure calculations. The main difference between them is the way they treat the electron-electron interactions. SDD uses a more accurate approach, including the exchange and correlation effects explicitly, while Stuttgart Pseudopotential uses a simplified model.

Which method is more accurate for electronic structure calculations?

SDD is generally considered to be more accurate for electronic structure calculations due to its incorporation of exchange and correlation effects. However, the accuracy may also depend on the specific system being studied and the parameters used in the calculations.

Are there any advantages to using Stuttgart Pseudopotential over SDD?

One advantage of using Stuttgart Pseudopotential is that it is computationally less expensive compared to SDD. This can be beneficial for larger and more complex systems, where the calculations using SDD may be too time-consuming or resource-intensive.

Can both methods be used for any type of material?

Yes, both SDD and Stuttgart Pseudopotential can be used for a wide range of materials. However, they may perform differently depending on the specific properties of the material, such as the electronic structure and bonding behavior.

How do I decide which method to use for my calculations?

The choice between SDD and Stuttgart Pseudopotential may depend on several factors, including the accuracy needed for your study, the size and complexity of the system, and the available computational resources. It is recommended to consult with experienced researchers or perform benchmark calculations to determine which method is most suitable for your specific research question.

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