Data · dataset · 2026
Replication Data for: Comment on “Grassmann extrapolation via direct inversion in the iterative subspace” [J. Chem. Phys. 163, 144114 (2025)]
Listed in DaRUS
This archive contains all the necessary information to perform the numerical simulations and to generate the plots and tables included in the manuscript.
Description
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.
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Theory Comput. 21, 1634-1651 (2025)] and [J. Chem Theory Comput. 17, 6965-6973 (2021)] give similar results.
Links
Where it is published
- Dataverse dataset page darus.uni-stuttgart.de/dataset.xhtml?persistentId=doi%3A10.18419%2FDARUS-6307 ↗
landing page · from darus uni stuttgart de
- DOI doi.org/10.18419/darus-6307 ↗
DOI / persistent id · from darus uni stuttgart de
Catalogue records · 1
- Dataverse API darus.uni-stuttgart.de/api/datasets/:persistentId/?persistentId=doi%3A10.18419%2FDARU… ↗
metadata API · from darus uni stuttgart de
Topics
- Stated by source
- Chemistry · Mathematical Sciences
- From keywords
- Chemistry · Density functional theory · Energy · Life Sciences · Mathematics & Statistics
- Inferred from text
- Computational chemistry 76%
Provenance · 1 source records, 14 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DaRUS | doi:10.18419/DARUS-6307 | 5 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:field:340701 | enrichment · darus uni stuttgart de | taxonomy-embedding@1.1.0 | title+keywords+description (76%) |
| concepts[field].dataverse_subject:chemistry | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].dataverse_subject:mathematical-sciences | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:energy | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:life-sciences | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:mathematics-statistics | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[method].local:method:dft | mapping · darus uni stuttgart de | vocabulary-mapper@1.0.0 | keywords['Density Functional Theory'] |
| created_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| description | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /description |
| publication_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| title | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /name |
| updated_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| version_label | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 |