CALANIE: anisotropic elastic correction to the total energy, to mitigate the effect of periodic boundary conditions

DOI10.1016/J.CPC.2019.107130OpenAlexW2997105132WikidataQ126465782 ScholiaQ126465782MaRDI QIDQ6045772

Pui-Wai Ma, S. L. Dudarev

Publication date: 12 May 2023

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2019.107130

zbMATH Keywords

anisotropic elasticitypoint defectsperiodic boundary conditions\textit{ab initio} calculationselastic dipole tensor

Mathematics Subject Classification ID

Mechanics of deformable solids (74-XX) Biology and other natural sciences (92-XX)

Cites Work

• Fast parallel algorithms for short-range molecular dynamics
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