Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP

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

zbMATH Keywords

\texttt{ONETEP}applications of density-functional theorymethods of electronic structure calculations

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to quantum theory (81-04)

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

• ONETEP

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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