Eugene Heifets:

Pseudopotentials Project

Purpose of the project:
Generate and validate pseudopotentials for as many elements as it will be possible and to use them in calculations with periodical DFT code SeqQuest.


Pseudopotential generation code: Fritz-Haber code

Descriptions of the Fritz-Haber code can be found:

- at Fritz-Haber Institute, Berlin-Dahlem, Germany
- in CPC at Queen's University of Belfast, N. Ireland

For general procedure of pseudopotential generation at MSC see MSC pseudopotentials group web-pages.

Biweekly reports:

Final Report

Notes/Summaries on pseudopotentials generation and validation:


 
 
 

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