Related papers: Nuclear dynamics at molecule-metal interfaces: A p…
An approach aimed to extend the applicability range of non-relativistic microscopic calculations of electronuclear response functions is reviewed. In the quasielastic peak region the calculations agree with experiment at momentum transfers…
A new model that includes the time-dependent dynamics of the single-particle (s.p.) motion in conjunction with the macroscopic evolution of the system is proposed for describing the compound nucleus (CN) formation in fusion of heavy nuclei.…
We propose to measure nonadiabaticity of molecular quantum dynamics rigorously with the quantum fidelity between the Born-Oppenheimer and fully nonadiabatic dynamics. It is shown that this measure of nonadiabaticity applies in situations…
Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic resolution, but their femtosecond time…
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…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
We demonstrate that ultrashort pulses carry the possibility for a new regime of light-matter interaction with nonadiabatic electron processes sensitive to the envelope-derivative of the light pulse. A standard single pulse with its two…
Dynamical correlations and non-local contributions beyond static mean-field theories are of fundamental importance for describing the electronic structure of correlated metals. Their effects are usually described with many-body approaches…
It was recently shown [G. Albareda, et al., Phys. Rev. Lett. 113, 083003 (2014)] that within the conditional decomposition approach to the coupled electron-nuclear dynamics, the electron-nuclear wave function can be exactly decomposed into…
Non-interacting particles in non-Hermitian quasi crystals display localization-delocalization and spectral phase transitions in complex energy plane, that can be characterized by point-gap topology. Here we investigate the spectral and…
Structure of cold dense matter at subnuclear densities is investigated by quantum molecular dynamics (QMD) simulations. We succeeded in showing that the phases with slab-like and rod-like nuclei etc. can be formed dynamically from hot…
Highly compressed nuclear matter created in relativistic heavy collisions is to large extent governed by local non-equilibrium. As an idealised scenario colliding nuclear matter configurations are studied with an effective in-medium…
These lecture notes are addressed to PhD student and/or researchers who want a general overview of microscopic approaches based on mean-field and applied to nuclear dynamics. Our goal is to provide a good description of low energy heavy-ion…
Molecule-electrode interfaces in molecular electronic junctions are prone to chemical reactions, structural changes, and localized heating effects caused by electric current. These can be exploited for device functionality or may be…
We analytically tackle opto-vibronic interactions in molecular systems driven by either classical or quantum light fields. In particular, we examine a simple model of molecules with two relevant electronic levels, characterized by potential…
We analyze the dynamics of a paramagnetic, dipolar molecule in a generic "magneto-electrostatic'' trap where both magnetic and electric fields may be present. The potential energy that governs the dynamics of the molecules is found using a…
Elements of a restricted variational approach to the nuclear mean-field dynamics, providing the microscopic structure of the low energy collective modes, are summarized. The results are illustrated for the isovector states produced by the…
The choice of the electronic representation in on-the-fly quantum dynamics is crucial. The adiabatic representation is appealing since adiabatic states are readily available from quantum chemistry packages. The nuclear wavepackets are then…
Adequate simulation of non-adiabatic dynamics through conical intersection requires account for a non-trivial geometric phase (GP) emerging in electronic and nuclear wave-functions in the adiabatic representation. Popular mixed…
The onset of collision dynamics between an ion and a Rydberg atom is studied in a regime characterized by a multitude of collision channels. These channels arise from coupling between a non-polar Rydberg state and numerous highly polar…