Pith. sign in

REVIEW 1 cited by

Hubbard parameters from density-functional perturbation theory

Not yet reviewed by Pith; the record is open.

This paper has not been read by Pith yet. Machine review is queued; the pith claim, tier, and objections will appear here once it completes.

SPECIMEN: schema-true, not a live event

T0 review · schema-true

One-sentence machine reading of the paper's core claim.

pith:XXXXXXXX · record.json · timestamp

arxiv 1805.01805 v2 pith:Y4KHDSAF submitted 2018-05-04 cond-mat.str-el

classification cond-mat.str-el
keywords approachhubbardparameterstheorydensity-functionalperturbationadditionautomatically
verification ladder T0 review T1 audit T2 compute T3 formal
0 comments
abstract

We present a transparent and computationally efficient approach for the first-principles calculation of Hubbard parameters from linear-response theory. This approach is based on density-functional perturbation theory and the use of monochromatic perturbations. In addition to delivering much improved efficiency, the present approach makes it straightforward to calculate automatically these Hubbard parameters for any given system, with tight numerical control on convergence and precision. The effectiveness of the method is showcased in three case studies - Cu$_2$O, NiO, and LiCoO$_2$ - and by the direct comparison with finite differences in supercell calculations.

Discussion (0). Continue with ORCID to comment.

Forward citations

Cited by 1 Pith paper

Reviewed papers in the Pith corpus that reference this work. Sorted by Pith novelty score. Full citation record

  1. The Interplay Between Electron Localization, Magnetic Order, and Jahn-Teller Distortion that Dictates LiMnO$_2$ Phase Stability

    cond-mat.mtrl-sci 2024-12 conditional novelty 7.0 of 10

    Self-consistent Hubbard parameters or hybrid functionals are needed to predict the correct ground state of LiMnO2; standard DFT+U fails, and the failure is traced to Jahn-Teller ordering and electron localization.

Pith tools