University of Lille Zenodo Community
Published July 25, 2023 | Version v1
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Dataset: Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures

Authors/Creators

  • 1. CNRS UMR 8523, Universite de Lille
  • 2. CNRS UMR 5626, Universite de Toulouse
  • 3. Max-Planck-Institut für Kohlenforschung
  • 4. Technical University of Denmark
  • 5. Vrije Universiteit Amsterdam

Description

This dataset collects the data (outputs, coordinate files) for the calculations presented in the manuscript "Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled
  Cluster Theory for GPU-accelerated Computer Architectures".

Files

Files (12.0 MB)

Name Size Download all
md5:03818cb25df7c4385f080fbd1d80dd47
12.0 MB Download
md5:3de500c828e25af27e21eda27f0dca2b
604 Bytes Download

Additional details

Funding

Agence Nationale de la Recherche
CompRIXS - Computation of Resonant Inelastic X-ray Scattering in the condensed phase across the whole periodic table ANR-19-CE29-0019
Agence Nationale de la Recherche
Cappa - Physiques et Chimie de l'Environnement Atmosphérique ANR-11-LABX-0005
Agence Nationale de la Recherche
ULNE - ULNE ANR-16-IDEX-0004