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

DOI10.1006/jcph.1998.5974zbMath0919.65077OpenAlexW2049183509MaRDI QIDQ1286960

Oliver Warschkow, Donald E. Ellis, John M. Dyke

Publication date: 29 April 1999

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

Full work available at URL: https://doi.org/10.1006/jcph.1998.5974

zbMATH Keywords

numerical experimentsdiscrete variational methoddivide and conquerdensity function theorylarge molecular and solid systems

Mathematics Subject Classification ID

PDEs in connection with quantum mechanics (35Q40) Applications to the sciences (65Z05) Molecular physics (81V55)

Related Items (1)

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

Cites Work

• Fast Algorithms for Classical Physics
• On the Orthogonality of Eigenvectors Computed by Divide-and-Conquer Techniques

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