Spectral scheme for atomic structure calculations in density functional theory
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Publication:6671941
DOI10.1016/J.CPC.2024.109448MaRDI QIDQ6671941
John E. Pask, Sayan Bhowmik, Andrew J. Medford, Phanish Suryanarayana
Publication date: 27 January 2025
Published in: Computer Physics Communications (Search for Journal in Brave)
density functional theoryatomic structureexchange-correlation functionalsspectral schemepseudo-potentials
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