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physics.chem-ph2024
Capturing the elusive curve-crossing in low-lying states of butadiene with dressed TDDFT
Davood B. Dar, Neepa T. Maitra
A striking example of the need to accurately capture states of double-excitation character in molecules is seen in predicting photo-induced dynamics in small polyenes. Due to the c…
physics.chem-ph2024
Reformulation of Time-Dependent Density Functional Theory for Non-Perturbative Dynamics: The Rabi Oscillation Problem Resolved
Davood B. Dar, Anna Baranova, Neepa T. Maitra
Rabi oscillations have long been thought to be out of reach in simulations using time-dependent density functional theory (TDDFT), a prominent symptom of the failure of the adiabat…