Actinides

[austin.da...@gmail.com]

Dear CP2K Community,

Does any one know of pseudopotentials for actinides that could be used in condensed phases? I am examining actinide behavior in molten halide salts.

Thank you,

Austin

[Vladimir Stegailov]

this GTH model for U has been tested for condensed systems
https://doi.org/10.1134/S199508021705033X

чт, 1 апр. 2021 г. в 02:53, austin.da...@gmail.com <austin.da...@gmail.com>:

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[austin.da...@gmail.com]

Thank you Vladimir!

[Vladimir Stegailov]

Dear Austin,

attached to this message I am sending this pseudopotential for uranium and two basis sets (DZV and TZV) in the CP2K format. Hope this model could be useful in your studies.

Kind regards,

Vladimir

пт, 2 апр. 2021 г. в 04:01, austin.da...@gmail.com <austin.da...@gmail.com>:

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[Krack Matthias (PSI)]

Hi

 

Note, that CP2K provides a GTH PP and the corresponding MOLOPT basis set for uranium in its database which has also been tested on condensed phase systems with CP2K.

 

Matthias

 

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