Including dispersion interactions in the ONETEP program for linear-scaling density functional theory calculations

DOI10.1098/RSPA.2008.0398MaRDI QIDQ3561864zbMATH OpenOpenAlexFDO

Authors Quintin Hill, Chris-Kriton Skylaris

Publication date 19 May 2010

Published in Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences (Search for Journal in Brave)

Copyright license Creative Commons Attribution 4.0 International

Full work available at URL https://doi.org/10.1098/rspa.2008.0398

zbMATH Keywords

\texttt{ONETEP}biomolecular simulationsdispersion interactionslinear-scaling density functional theory (DFT)

Mathematics Subject Classification ID

Computational methods for problems pertaining to quantum theory (81-08) Computational methods for problems pertaining to biology (92-08)

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Cites work

• Cohesion
• The Van Der Waals Forces in Gases

Cited in

(2)

• Dispersion corrected density functionals applied to the water naphthalene cluster
• Linear-scaling density-functional theory with tens of thousands of atoms: expanding the scope and scale of calculations with ONETEP

Describes a project that uses

Uses Software

• ONETEP

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