483 citations · 3k across the 70 of their papers we have counts for
74 papers
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…
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…
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…
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…
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…
Exciting DeePMD: Learning excited state energies, forces, and non-adiabatic couplings
Lucien Dupuy, Neepa T. Maitra
We extend the DeePMD neural network architecture to predict electronic structure properties necessary to perform non-adiabatic dynamics simulations. While learning the excited stat…