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

DOI

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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Identifier
DOI https://doi.org/10.18419/DARUS-6307
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-6307
Provenance
Creator Lipparini, Filippo ORCID logo; Dusson, Geneviève ORCID logo; Mazzeo, Patrizia ORCID logo; Polack, Étienne ORCID logo; PES, FEDERICA ORCID logo; Askarpour, Zahra ORCID logo; Nottoli, Michele ORCID logo; Stamm, Benjamin (ORCID: 0000-0003-3375-483X)
Publisher DaRUS
Contributor Nottoli, Michele; Stamm, Benjamin
Publication Year 2026
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Nottoli, Michele (University of Stuttgart); Stamm, Benjamin (University of Stuttgart)
Representation
Resource Type Dataset
Format application/gzip; text/plain
Size 1169939183; 2971
Version 1.0
Discipline Chemistry; Mathematics; Natural Sciences