Year: 2026
Type: preprint
Abstract: 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 1D and 3D for atomic and molecular cases demonstrate its utility. In particular, low $L_{2}$ errors in the time-dependent density and longitudinal current were found, even though currents were not an explicit optimization objective. In all, the proposed inversion ansatz provides exchange-correlation potentials from time-dependent wavefunctions, is highly interpretable, and may significantly help in the development of nonadiabatic density functionals.
Source: arXiv (Cornell University)
Institutions: University of Michigan, University of California, Merced
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Awards: G1079818582, G1143651532, G122673668, G1286236842, G1286251239, G1677143136, G1799333409, G1863003419, G2618837358, CC* Regional Computing: CENVAL-ARC: Central Valley Accessible Research and Computational Hub, G30714459, G3136028036, G3625083078, G419881185, G42916606, MRI: Acquisition of Pinnacles -- Raising Research Computing to New Heights in California's Central Valley, G4501827968, G498139845, G5076365615, G5261056217, G650090426, G6652958823, G7354628648
OpenAlex ID: W7214763590