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Basis Functions for Time-Dependent Kohn-Sham Inversion

Zimmerman, Paul M. et al.
arXiv (All) · Papers
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chemical-physicscomputational-physics
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
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