An efficient optimization algorithm that hybridizes DFTB and DFT theories both operated within the modified basin hopping method

DOI10.1016/J.CPC.2018.10.027zbMATH Open1527.82072OpenAlexW2901850950MaRDI QIDQ6160297

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Publication date: 9 May 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2018.10.027

zbMATH Keywords

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Mathematics Subject Classification ID

Computational density functional analysis in statistical mechanics (82M36)

Cites Work

• On the limited memory BFGS method for large scale optimization

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