most citedChemical bonding in large systems using projected population analysis from real-space density functional theory calculations

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physics.comp-ph2022★ 1 cited

Chemical bonding in large systems using projected population analysis from real-space density functional theory calculations

Kartick Ramakrishnan, Sai Krishna Kishore Nori, Seung-Cheol Lee +3

We present an efficient and scalable computational approach for conducting projected population analysis from real-space finite-element (FE) based Kohn-Sham density functional theo…