Spectral quadrature for the first principles study of crystal defects: application to magnesium

DOI10.1016/j.jcp.2022.111035OpenAlexW3108087450MaRDI QIDQ2133799

Swarnava Ghosh, Kaushik Bhattacharya

Publication date: 5 May 2022

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/2011.13517

zbMATH Keywords

defectsdensity functional theorylinear-scalingmagnesiumspectral quadrature

Mathematics Subject Classification ID

Equilibrium statistical mechanics (82Bxx) Computer aspects of numerical algorithms (65Yxx) Applications of quantum theory to specific physical systems (81Vxx)

Uses Software

• PETSc
• MPI
• SPARC

Cites Work

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