Related papers: Rothe Time Propagation for Coupled Electronic and …
The assumptions underpinning the adiabatic Born-Oppenheimer (BO) approximation are broken for molecules interacting with attosecond laser pulses, which generate complicated coupled electronic-nuclear wavepackets that generally will have…
In a previous publication [J. Chem. Phys., 161, 044105 (2024)], it has been shown that Rothe's method can be used to solve the time-dependent Schr\"odinger equation (TDSE) for the hydrogen atom in a strong laser field using time-dependent…
Recent advances in attosecond science have made it increasingly important to develop stable, reliable and accurate algorithms and methods to model the time evolution of atoms and molecules in intense laser fields. A key process in…
We present an extension of the canonical coupled mode theory of electromagnetic waves to the case of pulses and spatio-temporal perturbations in complex media. Unlike previous attempts to derive such a model, our approach involves no…
Linear combinations of complex gaussian functions, where the linear and nonlinear parameters are allowed to vary, are shown to provide an extremely flexible and effective approach for solving the time-dependent Schr\"odinger equation in one…
We study the coherence in time and space of electromagnetic fields propagated through complex media. Whether for localization, imaging or telecommunication, the development of dedicated numerical techniques is generally based on the…
We present an ab initio approach to solve the time-dependent Schr\"odinger equation to treat electron and photon impact multiple ionization of atoms or molecules. It combines the already known time scaled coordinate method with a new high…
We discuss the propagation of electromagnetic waves on a rectangular lattice of polarizable point dipoles. For wavelengths long compared to the lattice spacing, we obtain the dispersion relation in terms of the lattice spacing and the…
Temporally-shaped electron bunches at ultrafast time scales are foreseen to support an array of applications including the development of small-footprint accelerator-based coherent light sources or as probes for, e.g., ultrafast…
We study the propagation of electromagnetic waves in the Bose-Einstein condensate of atoms with both intrinsic dipole moments and those induced by the electric field. The modified Gross--Pitaevskii equation is used, which takes into account…
A method is proposed for the analysis of the propagation of electromagnetic waves through a homogeneous slab of a medium with Drude-Lorentz dispersion behavior, and excited by a causal sinusoidal source. An expression of the time dependent…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
This paper presents a pulse compansion, i.e. compression or expansion, technique based on co-propagating space-time modulation. An engineered asymmetric space-time modulated medium, co-propagating with a pulse compands the pulse…
Maxwell's equations are cast in the form of the Schr\"{o}dinger equation. The Lanczos propagation method is used in combination with the fast Fourier pseudospectral method to solve the initial value problem. As a result, a time-domain,…
We study long range propagation of electromagnetic waves in random waveguides with rectangular cross-section and perfectly conducting boundaries. The waveguide is filled with an isotropic linear dielectric material, with randomly…
This report presents a new approach for treating the coupling of electrons and nuclei in quantum mechanical calculations for molecules and condensed matter. It includes the standard "Born-Oppenheimer approximation" as a special case but…
In this study, we provide a novel wave packet propagation method that generalizes the Hagedorn approach by introducing alternative primitive basis sets that are better suited to describe different physical processes. More precisely, in our…
Long-term simulations of energetic electron fluxes in many space plasma systems require accounting for two groups of processes with well separated time-scales: microphysics of electron resonant scattering by electromagnetic waves and…
We present a simple method to expedite simulation of quantum wave-packet dynamics by more than a factor of $2$ with the Strang split-operator propagation. Dynamics of quantum wave-packets are often evaluated using the the \emph{Strang}…
We present a real-time propagation method for computing linear and nonlinear optical properties of molecules based on the Bethe-Salpeter equation. The method follows the time evolution of the one-particle density matrix under an external…