Dataset

Replication Data for: Comment on “Grassmann extrapolation via direct inversion in the iterative subspace” [J. Chem. Phys. 163, 144114 (2025)]

This archive contains all the necessary information to perform the numerical simulations and to generate the plots and tables included in the manuscript. In this comment, we consider extrapolation schemes for the electronic density matrix for density functional theory calculations. We show that the extrapolation scheme presented in [J. Chem. Phys. 163, 144114 (2025)] is mathematically equivalent to the one presented in [J. Chem. Theory Comput. 21, 1634-1651 (2025)]. Additionally, we show that in molecular dynamics simulations, the sum of the coefficients of the extrapolation is 1, therefore the methods presented in [J. Chem. Theory Comput. 21, 1634-1651 (2025)] and [J. Chem Theory Comput. 17, 6965-6973 (2021)] give similar results.

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Metadata Information

Field Value
DOI https://doi.org/10.18419/DARUS-6307
License URL
Source https://doi.org/10.18419/DARUS-6307
Version
Author Lipparini, Filippo, Dusson, Geneviève, Mazzeo, Patrizia, Polack, Étienne, PES, FEDERICA, Askarpour, Zahra, Nottoli, Michele, Stamm, Benjamin
Maintainer DaRUS
Language
MetadataPublished
Related Molecule
Field Value
No additional information available for this Dataset.
Data-Source Molecule ID Data-Source
The data in this table is sourced from UniChem at EBI.