Related papers: Non-adiabatic quantum molecular dynamics: Ionizati…
In order to treat low-energy heavy-ion reactions, we make an extension of quantum molecular dynamics method. A phenomenological Pauli potential is introduced into effective interactions to approximate the nature of the Fermion many-body…
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenheimer approximation is sufficient for describing many…
Validity conditions for the adiabatic approximation are useful tools to understand and predict the quantum dynamics. Remarkably, the resonance phenomenon in oscillating quantum systems has challenged the adiabatic theorem. In this scenario,…
We consider a hydrogen atom confined in time-dependent trap created by a spherical impenetrable box with time-dependent radius. For such model we study the behavior of atomic electron under the (non-adiabatic) dynamical confinement caused…
In numerical studies of the dynamics of unbound quantum mechanical systems, absorbing boundary conditions are frequently applied. Although this certainly provides a useful tool in facilitating the description of the system, its applications…
Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability…
We formulate a three-dimensional semi-classical model to address triple and double ionization in three-electron atoms driven by intense infrared laser pulses. During time propagation, our model fully accounts for the Coulomb singularities,…
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to understand a plethora of photochemical and photophysical…
In this paper we propose an ab initio method to solve quantum many-body problems of molecular dynamics where both the electronic and the nuclear degrees are represented by ensembles of trajectories and guiding waves in physical space. Both…
We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of the electron-nuclear wave function. The method is based on the…
The quantum adiabatic theorem is fundamental to time dependent quantum systems, but being able to characterize quantitatively an adiabatic evolution in many-body systems can be a challenge. This work demonstrates that the use of appropriate…
We analyze two-particle binding factors of H2, LiH, and HeH+ molecules/ions with the help of our original exact diagonalization ab intio (EDABI) approach. The interelectronic correlations are taken into account rigorously within the second…
A new quantum dynamical model has been developed to describe the dissociative ionization of deuterium molecular ions by intense laser pulses ($\tau=10$ fs, $\lambda=200$ nm and $I=3\times10^{13}$ W/cm$^{2}$). We calculated the ionization…
Spatial localization of the electrons of an atom or molecule is studied in models of non-relativistic matter coupled to quantized radiation. We give two definitions of the ionization threshold. One in terms of spectral data of cluster…
We study strong field molecular ionization using few- (four to ten) cycle laser pulses. Employing a supercontinuum light source, we are able to tune the optical laser wavelength (photon energy) over a range of about $\sim$200 nm (500 meV).…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
Nonthermal attractors govern the emergent self-similar dynamics of far-from-equilibrium quantum systems, from ultrarelativistic nuclear collisions to cold-atom experiments. Within the framework of adiabatic hydrodynamization, the approach…
We propose an open-boundary molecular dynamics method in which an atomistic system is in contact with an infinite particle reservoir at constant temperature, volume and chemical potential. In practice, following the Hamiltonian adaptive…
We investigate molecular dynamics of multiple ionization in N2 through multiple core-level photoabsorption and subsequent Auger decay processes induced by intense, short X-ray free electron laser pulses. The timing dynamics of the…
We investigate dynamics of atomic and molecular systems exposed to intense, shaped chaotic fields and a weak femtosecond laser pulse theoretically. As a prototype example, the photoionization of a hydrogen atom is considered in detail. The…