3 papers
physics.chem-ph2026
Post-pulse dipole instability in adiabatic TDDFT: fact or artifact?
Davood B. Dar, Dhyey Ray, Neepa T. Maitra
Recent real-time TDDFT calculations have reported an unexpected delayed growth of molecular dipole oscillations some time after an extreme-ultraviolet (XUV) pulse is applied. We sh…
physics.chem-ph2026
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-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…