Related papers: Non-adiabatic quantum molecular dynamics: Ionizati…
Transition of molecular hydrogen to atomic ionized state with increase of temperature and pressure poses still unresolved problems for experimental methods and theory. Here we analyze the dynamics of this transition and show its…
We present a theoretical model for atomic hydrogen ionization by electron impact in the instantaneous approximation and the more accurate non-instantaneous approach using the methods of Quantum Electrodynamics, for the binary coplanar and…
Adiabatic approximations are a powerful tool for simplifying nonlinear quantum dynamics, and are applicable whenever a system exhibits a hierarchy of time scales. Current interest in small nonlinear quantum systems, such as few-mode…
Non-adiabatic photo-ionization is difficult to control as it relies on the derivatives of the envelope and not on phase-details of the short ionizing pulse. Here, we introduce a catalyzing state, whose presence render non-adiabatic…
We present a novel method for the simulation of the vibration-induced autoionization dynamics in molecular anions in the framework of the quantum-classical surface hopping approach. Classical trajectories starting from quantum initial…
Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We present a theoretical approach to the scattering of molecules…
The attosecond ultrafast ionization dynamics of correlated two- or many-electron systems have, so far, been mainly addressed investigating atomic systems. In the case of single ionization, it is well known that electron-electron correlation…
We address nonsequential double ionization induced by strong, linearly polarized laser fields of only a few cycles, considering a physical mechanism in which the second electron is dislodged by the inelastic collision of the first electron…
We use the effective Hamiltonian that we recently fitted against the first 306 experimentally observed vibronic transitions of NO2 [J. Chem. Phys. 119, 5923 (2003)] to investigate the time domain nonadiabatic dynamics of this molecule on…
In the conventional quantum mechanics (i.e., hermitian QM) the adia- batic theorem for systems subjected to time periodic fields holds only for bound systems and not for open ones (where ionization and dissociation take place) [D. W. Hone,…
We study non-classical pathways and quantum interference in enhanced ionisation of diatomic molecules in strong laser fields using machine learning techniques. Quantum interference provides a bridge, which facilitates intramolecular…
Many-body physics is one very well suited field for testing quantum algorithms and for finding working heuristics on present quantum computers. We have investigated the non-equilibrium dynamics of one- and two-electron systems, which are…
ATI can be followed by an inelastic collision of the ionized electron with the parent atomic particle resulting in an excitation of the ion. It may be a continuum state excitation producing the doubly charged ion or a discrete state which…
Adiabatic elimination is a perturbative model reduction technique based on timescale separation and often used to simplify the description of composite quantum systems. We here analyze a quantum experiment where the perturbative expansion…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
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…
We generalize the quasi-diabatic (QD) propagation scheme to simulate the non-adiabatic polariton dynamics in molecule-cavity hybrid systems. The adiabatic-Fock states, which are the tensor product states of the adiabatic electronic states…
Electronic friction and Langevin dynamics is a popular mixed quantum-classical method for simulating the nonadiabatic dynamics of molecules interacting with metal surfaces, as it can be computationally more efficient than fully quantum…
The kinetic Boltzmann equation is used to model the non-equilibrium ionization phase that initiates the evolution of atomic clusters irradiated with single pulses of intense vacuum ultraviolet radiation. The duration of the pulses is < 50…
A theoretical model that describes a new mechanism of atomic and molecular ionization in a low intensity electro-magnetic wave (light or laser beam) with the energy of quanta that is lower than required for a single photon ionization is…