Addressing an instability in unrestricted density functional theory direct dynamics simulations

Shreyas Malpathak, Xinyou Ma, William L. Hase. Addressing an instability in unrestricted density functional theory direct dynamics simulations. Journal of Computational Chemistry, 40(8):933-936, 2019. [doi]

Authors

Shreyas Malpathak

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Xinyou Ma

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William L. Hase

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