Spectral scheme for atomic structure calculations in density functional theory

DOI10.1016/J.CPC.2024.109448MaRDI QIDQ6671941zbMATH OpenFDO

Authors Sayan Bhowmik, John E. Pask, Andrew J. Medford, Phanish Suryanarayana

Publication date 27 January 2025

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

Full work available at URL https://doi.org/10.1016/J.CPC.2024.109448

zbMATH Keywords

atomic structuredensity functional theoryexchange-correlation functionalspseudo-potentialsspectral scheme

Mathematics Subject Classification ID

Quantum theory (81-XX) Statistical mechanics, structure of matter (82-XX)

Cites work

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