Related papers: Nonadiabatic ab initio molecular dynamics includin…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
There is currently much interest in the development of improved trajectory-based methods for the simulation of nonadiabatic processes in complex systems. An important goal for such methods is the accurate calculation of the rate constant…
Incorporating nuclear quantum effects into nonadiabatic dynamics remains a significant challenge. Herein we introduce new nonadiabatic dynamics approaches based on the recently developed constrained nuclear-electronic orbital (CNEO) theory.…
The interaction between nuclei and a strong zeptosecond laser pulse with coherent MeV photons is investigated theoretically. We provide a first semi-quantitative study of the quasiadiabatic regime where the photon absorption rate is…
Spin-orbit coupling (SOC), the interaction between the spin and momentum of a quantum particle, is crucial for many important condensed matter phenomena. The recent experimental realization of SOC in neutral bosonic cold atoms provides a…
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…
By applying dynamical mean-field theory in combination with exact diagonalization at zero temperature to a half-filled Hubbard model with two orbitals having distinct noninteracting densities of states, we show that an orbital selective…
A molecular rotation assisted non-sequential double ionization (MR-NSDI) mechanism is identified in the breakup of rotational H$_2$ molecules in a few-cycle intense laser pulse using a semi-classical trajectory Monte Carlo method. Applying…
We examine the adiabatic preparation of spatially-ordered Rydberg excitations of atoms in finite one-dimensional lattices by frequency-chirped laser pulses, as realized in a number of recent experiments simulating quantum Ising model. Our…
Adiabatic processes in the quantum Ising model and the anisotropic Heisenberg model are discussed. The adiabatic processes are assumed to consist in the slow variation of the strength of the magnetic field that environs the spin-systems.…
In parallel with the evolution of femtosecond and attosecond laser as well as free-electron laser technology, a variety of theoretical methods have been developed to describe the behavior of atoms, molecules, clusters, and solids under the…
Strong spin-orbit coupling (SOC) effects of heavy $d$-orbital elements have long been neglected in describing the ground states of their compounds thereby overlooking a variety of fascinating and yet unexplored magnetic and electronic…
An antiadiabatic approach is proposed to model how the refractive index of the surrounding medium affects optical spectra of molecular systems in condensed phases. The approach solves some of the issues affecting current implementations of…
An approach to non-adiabatic dynamics of atoms in molecular and condensed matter systems under general non-equilibrium conditions is proposed. In this method interaction between nuclei and electrons is considered explicitly up to the second…
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…
We report detailed characterization of the vibronic interactions between the first two electronically excited states, A and B, in SrOPh (Ph = phenyl, -C6H5) and its deuterated counterpart, SrOPh-d5 (-C6D5). The vibronic interactions, which…
The nonadiabatic dynamics of a many-body system driven through a quantum critical point can be controlled using counterdiabatic driving, where the formation of excitations is suppressed by assisting the dynamics with auxiliary multiple-body…
Light-induced nonadiabatic effects can arise from the interaction of a molecule with the quantized electromagnetic field of a Fabry--P\'erot or plasmonic nanocavity. In this context, the quantized radiation field mixes the vibrational,…
We compare two recently developed strategies, implemented in open source software packages, for computing linear optical spectra in condensed phase environments in the presence of nonadiabatic effects. Both approaches rely on computing…
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…