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Orbital-free DFT

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2 results in Keywords: Orbital-free DFT

Physical Chemistry

Real-Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields

Sergey A. Shteingolts, Adam I. Stash, Vladimir G. Tsirelson, Robert R. Fayzullin

Version 1 posted 17 January 2022

204

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Theoretical and Computational Chemistry

Development and Applications of the Density-based Theory of Chemical Reactivity

Shubin Liu, Chunying Rong, Dongbo Zhao, Xin He

Version 1 posted 19 October 2022

266

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