Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP
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Publication:603251
DOI10.1016/j.cpc.2008.12.023zbMath1198.81016OpenAlexW2035294853WikidataQ60264598 ScholiaQ60264598MaRDI QIDQ603251
N. D. M. Hine, Arash A. Mostofi, Mike C. Payne, Peter D. Haynes, Chris-Kriton Skylaris
Publication date: 6 November 2010
Published in: Computer Physics Communications (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.cpc.2008.12.023
\texttt{ONETEP}applications of density-functional theorymethods of electronic structure calculations
Related Items (3)
Sparse approximate matrix-matrix multiplication for density matrix purification with error control ⋮ CONUNDrum: a program for orbital-free density functional theory calculations ⋮ RESPACK: an \textit{ab initio} tool for derivation of effective low-energy model of material
Uses Software
Cites Work
- A general parallel sparse-blocked matrix multiply for linear scaling SCF theory
- Total-energy calculations on a real space grid with localized functions and a plane-wave basis.
- Some Recent Advances in Density Matrix Theory
- A fast algorithm for particle simulations
- Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids
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