Author

J. Kammeraad

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Preprint Sep 2026

Basis Functions for Time-Dependent Kohn-Sham Inversion

Floquet theory provides insight into the inversion of time-dependent Kohn-Sham density functional theory. Specifically, mathematical derivations show that the fundamental frequencies of a time-dependent wavefunction solution are the leading-order harmonics for the TD-KS state. Numerical tests of the resulting ansatz in...

Paul M. Zimmerman, J. Kammeraad, Duy-Khoi Dang et al. · 0 citations