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Accurate Relativistic Real-Time Time-Dependent Density Functional Theory for Valence and Core Attosecond Transient Absorption Spectroscopy
Torsha Moitra, Lukas Konecny, Marius Kadek +2
First principle theoretical modeling of out-of-equilibrium processes observed in attosecond pump-probe transient absorption spectroscopy (TAS) triggering pure electron dynamics rem…
Eliminating artificial boundary conditions in time-dependent density functional theory using Fourier contour deformation
Jason Kaye, Alex Barnett, Leslie Greengard +2
We present an efficient method for propagating the time-dependent Kohn-Sham equations in free space, based on the recently introduced Fourier contour deformation (FCD) approach. Fo…
Wavefunction Embedding for Molecular Polaritons
Fabijan Pavošević, Angel Rubio
Polaritonic chemistry relies on the strong light-matter interaction phenomena for altering the chemical reaction rates inside optical cavities. To explain and to understand these p…
Ab-initio cluster approach for high-harmonic generation in liquids
Ofer Neufeld, Zahra Nourbakhsh, Nicolas Tancogne-Dejean +1
High harmonic generation (HHG) takes place in all phases of matter. In gaseous atomic and molecular media, it has been extensively studied and is very well-understood. In solids re…
Probing the low-energy electron-scattering dynamics in liquids with high-harmonic spectroscopy
Angana Mondal, Ofer Neufeld, Zhong Yin +5
High-harmonic spectroscopy (HHS) is a nonlinear all-optical technique with inherent attosecond temporal resolution, which has been applied successfully to a broad variety of system…