Pith. sign in

REVIEW

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 2303.03878 v1 pith:I5WX3AOM submitted 2023-03-07 math.NA cs.NA

A convergence analysis of a structure-preserving gradient flow method for the all-electron Kohn-Sham model

classification math.NA cs.NA
keywords methodkohn-shammodelconvergenceall-electronlinearizednumericalstructure-preserving
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
0 comments
read the original abstract

In [Dai et al, Multi. Model. Simul., 2020], a structure-preserving gradient flow method was proposed for the ground state calculation in Kohn-Sham density functional theory, based on which a linearized method was developed in [Hu, et al, EAJAM, accepted] for further improving the numerical efficiency. In this paper, a complete convergence analysis is delivered for such a linearized method for the all-electron Kohn-Sham model. Temporally, the convergence, the asymptotic stability, as well as the structure-preserving property of the linearized numerical scheme in the method is discussed following previous works, while spatially, the convergence of the h-adaptive mesh method is demonstrated following [Chen et al, Multi. Model. Simul., 2014], with a key study on the boundedness of the Kohn-Sham potential for the all-electron Kohn-Sham model. Numerical examples confirm the theoretical results very well.

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.