Comparison of densities obtained with competing density functional molecular codes

DOI10.1016/J.CAM.2021.113649MaRDI QIDQ2033087zbMATH OpenOpenAlexFDO

Authors Yanyan Li

Publication date 14 June 2021

Published in Journal of Computational and Applied Mathematics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cam.2021.113649

zbMATH Keywords

density functional approach

Mathematics Subject Classification ID

Computational density functional analysis in statistical mechanics (82M36)

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Cites work

• \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations
• Julia: a fresh approach to numerical computing

Cited in

(1)

• Experimental validation of volume-based comparison for double-McCormick relaxations

Describes a project that uses

Uses Software

• NWChem
• Julia

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