Related papers: Non-adiabatic quantum molecular dynamics: Ionizati…

We derive the fundamental equations of an optimal control theory for systems containing both quantum electrons and classical ions. The system is modeled with Ehrenfest dynamics, a non-adiabatic variant of molecular dynamics. The general…

The exact factorization of the time-dependent electron-nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this…

The ionization of a one-dimensional model Helium atom in short laser pulses using time-dependent density functional theory is investigated. We calculate ionization probabilities as a function of laser intensity by approximating the…

We construct a measure for the adiabatic contribution to quantum transitions in an arbitrary basis, tackling the generic complex case where dynamics is only partially adiabatic, simultaneously populates several eigenstates and transitions…

Dynamics of neutral atoms in nonuniform magnetic fields, typical of quadrupole magnetic traps, is considered by applying an accurate method for solving nonlinear systems of differential equations. This method is more general than the…

Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent…

Suppressing undesired nonunitary effects is a major challenge in quantum computation and quantum control. In this work, by considering the adiabatic dynamics in presence of a surrounding environment, we theoretically and experimentally…

Quantum information processing requires fast manipulations of quantum systems in order to overcome dissipative effects. We propose a method to accelerate quantum dynamics and obtain a target state in a shorter time relative to unmodified…

Beyond the adiabatic regime, our understanding of quantum dynamics in coupled systems remains limited, and the choice of representation continues to obscure physical interpretation and simulation accuracy. Here we propose a natural and…

The uncorrelated (``sequential'') and correlated (``nonsequential'') double ionization of the H2 molecule in strong laser pulses is investigated using the tools of nonlinear dynamics. We focus on the phase-space dynamics of this system,…

We develop a unified quantum geometric framework to understand reactive quantum dynamics. The critical roles of the quantum geometry of adiabatic electronic states in both adiabatic and non-adiabatic quantum dynamics are unveiled. A…

Chemical relaxation phenomena, including photochemistry and electron transfer processes, form a vigorous area of research in which nonadiabatic dynamics plays a fundamental role. Here, we show that for nonadiabatic dynamics with two…

We study non-adiabatic charge pumping through single-level quantum dots taking into account Coulomb interactions. We show how a truncated set of equations of motion can be propagated in time by means of an auxiliary-mode expansion. This…

Theoretical approaches to nonequilibrium many-body dynamics generally rest upon an adiabatic assumption, whereby the true dynamics is represented as a sequence of equilibrium states. Going beyond this simple approximation is a notoriously…

Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here…

The nonequilibrium thermodynamics of interacting quantum many-body systems is investigated within the framework of thermal time-dependent density functional theory using a generalized linear-response formulation for the full quantum work…

The exact factorization approach has led to the development of new mixed quantum-classical methods for simulating coupled electron-ion dynamics. We compare their performance for dynamics when more than two electronic states are occupied at…

Many areas of physics rely upon adiabatic state transfer protocols, allowing a quantum state to be moved between different physical systems for storage and retrieval or state manipulation. However, these state-transfer protocols suffer from…

In the nonrelativistic many-electron approximation of the theory of photoionization of the atom in the formalism of secondary quantization and the theory of irreducible tensor operators, analytical structures for the quadrupole transition…

A possible route to extract electronic and nuclear dynamics from molecular targets with attosecond temporal and nanometer spatial resolution is to employ recolliding electrons as `probes'. The recollision process in molecules is, however,…