Journal Article

GSI-2023-01061

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Generating and grading 34 optimised norm-conserving Vanderbilt pseudopotentials for actinides and super-heavy elements in the PseudoDojo

Tantardini, C. (Corresponding author) ; Ilias, M.GSI*HIM* ; Giantomassi, M. (Corresponding author) ; Kvashnin, A. G. ; Pershina, V.GSI* ; Gonze, X. (Corresponding author)

2024
North Holland Publ. Co. Amsterdam

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Please use a persistent id in citations: doi:10.1016/j.cpc.2023.109002  doi:10.15120/GSI-2023-01061

Note: Ch.T. acknowledges support from the Research Council of Norway(262695, 324590). M. I. thanks the HIM for the financial supportthrough the Visiting Scholar Agreement and for the support of theSlovak Research and Development Agency (APVV-20-0098). M. I. waspartially supported by the grant of Ministry of Science and HigherEducation of the Russian Federation, Nr. 075-10-2020-117. The authorswould like to acknowledge Pier Philipsen of Amsterdam ModelSuite BAND for his support with the all-electron calculations and DavideCeresoli of CNR of Milano for to the generation of UPF2 format ofONCVP for Quantum ESPRESSO. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

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Contributing Institute(s):

1. SHE Chemie (SHC)
2. HIM / SHE (MSH)
3. Collaboration FAIR: SHE (SHE@FAIR)

Research Program(s):

1. 612 - Cosmic Matter in the Laboratory (POF4-612) (POF4-612)

Experiment(s):

1. no experiment theory work (theory)

Appears in the scientific report 2023

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF >= 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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