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Sponsored AI Networking Cookbook: Practical recipes for AI-assisted network automation and development AI Networking Cookbook: Practical recipes for AI-assisted network automation and development

Author

Paul M. Zimmerman

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Preprint Sep 2026

XC100: A Wavefunction-Derived Exchange-Correlation Energy Dataset for Atomic and Molecular Species

A workflow is introduced for constructing accurate, wavefunction-derived Kohn-Sham (KS) exchange-correlation (XC) energies across atomic and molecular species. Correlated total energies and densities are obtained from configuration interaction wave functions in a polarized triple-zeta basis, cc-pVTZ, and each wavefunct...

Vaibhav Khanna, Paul M. Zimmerman · 0 citations
Preprint Sep 2026

Exchange-Correlation Potentials and Energies from Inverse Generalized Kohn-Sham Calculations

The Kohn-Sham (KS) formulation of density functional theory (DFT) is a map from the many-electron problem to an effective single-electron problem that is governed by a local multiplicative potential. The generalized-Kohn-Sham (GKS) formalism extends it to permit any single-electron operator---nonlocal, local non-multip...

Vishal Subramanian, Bikash Kanungo, Vaibhav Khanna et al. · 0 citations

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