Atoms-in-molecules analysis for planewave DFT calculations - A numerical approach on a successively interpolated charge density grid - researchr publication

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Wai-Leung Yim, Thorsten Klüner. Atoms-in-molecules analysis for planewave DFT calculations - A numerical approach on a successively interpolated charge density grid. Journal of Computational Chemistry, 29(8):1306-1315, 2008. [doi]

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