Development and implementation of reduced density matrix functionals for relativistic quantum chemistry.

Project Information

ReReDMFT

Grant agreement ID: 891647

DOI

10.3030/891647

Project closed

EC signature date 13 March 2020

Start date 1 February 2021

End date 31 January 2023

Funded under

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Total cost

€ 175 572,48

EU contribution

€ 175 572,48

Coordinated by

STICHTING VU
Netherlands

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Publications

Peer reviewed articles (2)

Relativistic reduced density matrix functional theory.

Author(s): M. Rodríguez-Mayorga, K.J.H. Giesbertz, L. Visscher
Published in: SciPost Chemistry, Issue 1, 2022, Page(s) 1-42, ISSN 2772-6762
Publisher: SciPost Foundation
DOI: 10.21468/scipostchem.1.2.004

Relativistic effects on electronic pair densities: a perspective from the radial intracule and extracule probability densities.

Author(s): M. Rodrı́guez-Mayorga, D. Keizer, K.J.H. Giesbertz, and L. Visscher
Published in: J. Chem. Phys., Issue 00219606, 2022, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0127190

Other (1)

Standalone module for natural orbital functional theory.

Author(s): M. Rodríguez-Mayorga
Published in: 2022
Publisher: Zenodo
DOI: 10.5281/zenodo.7352733