Accurate Reference Data for the Nonadditive, Noninteracting Kinetic Energy in Covalent Bonds.

Abstract

The nonadditive, noninteracting kinetic energy (NAKE) is calculated numerically for fragments of H2, Li2, Be2, C2, N2, F2, and Na2 within partition density functional theory (PDFT). The resulting fragments are uniquely determined, and their sum reproduces the Kohn-Sham molecular density of the corresponding XC functional. We present the NAKE of these unique… (More)
DOI: 10.1021/acs.jctc.6b01050

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Cite this paper

@article{Nafziger2017AccurateRD, title={Accurate Reference Data for the Nonadditive, Noninteracting Kinetic Energy in Covalent Bonds.}, author={Jonathan Nafziger and Kaili Jiang and Adam Wasserman}, journal={Journal of chemical theory and computation}, year={2017}, volume={13 2}, pages={577-586} }