6 papers
Ab Initio Simulation of Femtosecond Time-Resolved Multi-Pulse Spectroscopies applied to the HeptazineHO Complex
Sebastian V. Pios, Maxim F. Gelin, Wolfgang Domcke +1
In multi-dimensional time-resolved spectroscopic experiments, multiple (more than two) short laser pulses with variable pulse delay times are employed for the time-resolved explora…
WaveMixings.jl: a Julia package for performing on-the-fly time-resolved nonlinear electronic spectra from quasi-classical trajectories
Luis Vasquez, Sebastian Pios, Lipeng Chen +3
We present an efficient numerical implementation of the quasi-classical doorway-window approximation, specifically designed for on-the-fly simulations of time-resolved nonlinear sp…
Simulation of Pump-Push Molecular Dynamics in the Heptazine-H2O Complex
Sebastian V. Pios, Maxim F. Gelin, Wolfgang Domcke +1
Pump-push-probe spectroscopy was employed for the exploration of charge-separation processes in organic photovoltaic blends as well as for proton-coupled electron-transfer (PCET) r…
Formally exact fluorescence spectroscopy simulations for mesoscale molecular aggregates with scaling
Tarun Gera, Alexia Hartzell, Lipeng Chen +2
We present a size-invariant (i.e., ) scaling algorithm for simulating fluorescence spectroscopy in large molecular aggregates. We combine the dyadic adaptive hierarchy of pure…
Imaging the Photochemistry of the Hydrogen-Bonded Heptazine-Water Complex with Femtosecond Time-Resolved Spectroscopy: A Computational Study
Sebastian V. Pios, Maxim F. Gelin, Wolfgang Domcke +1
Graphitic carbon nitride (-CN) has attracted vast interest as a promising inexpensive metal-free photocatalyst for water splitting with solar photons. The heptazine (Hz) molecul…
Non-markovian neural quantum propagator and its application to the simulation of ultrafast nonlinear spectra
Jiaji Zhang, Lipeng Chen
The accurate solution of dissipative quantum dynamics plays an important role on the simulation of open quantum systems. Here we propose a machine-learning-based universal solver f…