Data publication: Massively Parallel Implementation of Gradients within the Random Phase Approximation: Application to the Polymorphs of Benzene

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Stein, F.; Hutter, J.

original input and output files to create tables and figures as described in the corresponding paper.

Keywords: density-functional theory; random phase approximation; polymorphs; benzene; high performance computing; nuclear gradients; PASC

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DOI: 10.1063/5.0180704 references this (Id 38348) publication
Massively Parallel Implementation of Gradients within the Random Phase …
ROBIS: 38338 has used this (Id 38348) publication of HZDR-primary research data

Reseach data in external data repository
Publication year 2023
License: CC BY 4.0, meta data using CC BY SA 4.0
Hosted on Materialscloud: Link to location
DOI: 10.24435/materialscloud:1e-e0

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