Electronic energy minimisation with ultrasoft pseudopotentials

DOI10.1016/J.CPC.2005.07.011zbMath1196.81023OpenAlexW2023965109MaRDI QIDQ709920

P. J. Hasnip, Chris J. Pickard

Publication date: 18 October 2010

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2005.07.011

zbMATH Keywords

eigenvalue problempreconditioningelectronic structureultrasoft pseudopotentials

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Software, source code, etc. for problems pertaining to quantum theory (81-04)

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