3 papers
physics.chem-ph2025
Harnessing dressed time-dependent density functional theory for the non-perturbative regime: Electron dynamics with double excitations
Dhyey Ray, Anna Baranova, Davood B. Dar +1
Recent progress has been made in capturing spectral features of electronic states of double-excitation character in time-dependent density functional theory (TDDFT) through a frequ…
physics.chem-ph2025
Excited State Densities from Time-Dependent Density Functional Response Theory
Anna Baranova, Neepa T. Maitra
While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little at…
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…