Related papers: Wave-Packet Surface Propagation for Light-Induced …
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
Warm dense matter systems created in the laboratory are highly dynamical. In such cases electron dynamics is often needed to accurately simulate the evolution and properties of the system. Large systems force one to make simple…
In this paper, we use a straightforward numerical method to solve scattering models in one-dimensional lattices based on a tight-binding band structure. We do this by using the wave packet approach to scattering, which presents a more…
A quantum-mechanical Gaussian wave-packet approach to the theoretical description of nuclear motions in a condensed-phase environment is developed. General expressions for the time-dependent reduced density matrix are given for a harmonic…
Understanding and controlling the electronic as well as ro-vibrational motion and, thus, the entire chemical dynamics in molecules is the ultimate goal of ultrafast laser and imaging science. In photochemistry, laser-induced dissociation…
Calculating the observable properties of chemical systems is often classically intractable and is widely viewed as a promising application of quantum information processing. Yet one of the most common and important chemical systems in…
WavePacket is an open-source program package for the numerical simulation of quantum-mechanical dynamics. It can be used to solve time-independent or time-dependent linear Schr\"odinger and Liouville-von Neumann-equations in one or more…
Quantum nuclear dynamics with wavepacket time-evolution is classically intractable and viewed as a promising avenue for quantum information processing. Here, we use an IonQ 11-qubit trapped-ion quantum computer, Harmony, to study the…
Understanding complex quantum dynamics in realistic materials requires insight into the underlying correlations dominating the interactions between the participating particles. Due to the wealth of information involved in these processes,…
An $\mathit{ab\ initio}$ theory is devised for the quantum dynamics of molecules undergoing (multiple) ionization in ultrafast and intense light. Specifically, the intertwined problem of photoionization, radiative, and electronic…
Wave-particle interaction (WPI) is one of the most fundamental processes in plasma physics in which one most prominent example is the Landau damping. Owing to its excellent energy-exchange mechanism, the WPI has gained increasing interest…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
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}…
Controlling bond breaking is a long-standing goal in molecular physics. Infrared nanocavities are currently being developed for reaching exotic coupling regimes of cavity QED with a few molecules, but it is not well understood how chemical…
We propose a phase space method to propagate a quantum wavepacket driven by a strong external field. The method employs the so-called biorthogonal von Neumann basis recently introduced for the calculation of the energy eigenstates of…
WavePacket is an open-source program package for numerical simulations in quantum dynamics. Building on the previous Part I [Comp. Phys. Comm. 213, 223-234 (2017)] and Part II [Comp. Phys. Comm. 228, 229-244 (2018)] which dealt with quantum…
A new method for the study of resonant behavior - using wave-packet dynamics - is presented, based on the powerful window operator technique. The method is illustrated and quantified by application to the astrophysically-important example…
Space-time light structuring has emerged as a very powerful tool for controlling the propagation dynamics of pulsed beam. The ability to manipulate and generate space-time distributions of light has been remarkably enhanced in past few…
Diffusing-wave spectroscopy is a powerful technique which consists in measuring the temporal correlation function of the intensity of light multiply scattered by a medium. In this paper, we apply this technique to cold atoms under purely…