Exploring sparsity in three-dimensional integration for density-functional calculations

DOI10.1006/JCPH.1999.6388zbMath0946.81004OpenAlexW1967395641MaRDI QIDQ1971409

Yanyan Li

Publication date: 22 October 2000

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

Full work available at URL: https://doi.org/10.1006/jcph.1999.6388

zbMATH Keywords

atomic clustersdensity-functional calculationfast three-dimensional integrationlocal density approximationsnumerical basis functionsprescreening algorithms

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Atomic physics (81V45)

Cites Work

• Numerical integration for polyatomic systems
• A divide-and-conquer implementation of the discrete variational DFT method for large molecular and solid systems

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