Related papers: Robust non-adiabatic molecular dynamics for metals…
In adiabatic quantum computing the aim is to track an eigenstate as the Hamiltonian changes. In the usual setup this is achieved using the natural time-dependent Hamiltonian evolution of the system and the main technical tool is the…
Assemblies of highly excited Rydberg atoms in an ultracold gas can be set into motion by a combination of van-der-Waals and resonant dipole-dipole interactions. Thereby, the collective electronic Rydberg state might change due to…
A review of the present state of investigations of the pseudospin-electron model (PEM), which is used in the theory of strongly correlated electron systems, is given. The model is used to describe the systems with the locally anharmonic…
We consider a coupled system of Schr\"odinger equations, arising in quantum mechanics via the so-called time-dependent self-consistent field method. Using Wigner transformation techniques we study the corresponding classical limit dynamics…
Trapped ions excited to high-lying electronic states combine strongly coupled collective vibrational and electronic degrees of freedom with long-ranged interparticle interactions. These ingredients enable the quantum simulation of…
We present results of one-dimensional collisionless simulations of plasma turbulence and related anomalous electron current of the Electron Cyclotron Drift Instability (ECDI). Our highly resolved, long-term simulations of xenon plasma in…
Trapped ion systems present non-classical characteristics such as squeezed states that show a quantum advantage in quantum sensing, quantum information processing and quantum thermodynamics. We analyze the non-classical characteristics of a…
A kinetic approach for the evolution of ultracold neutral plasmas including interionic correlations and the treatment of ionization/excitation and recombination/deexcitation by rate equations is described in detail. To assess the…
We study the role of non-adiabatic Holstein electron-phonon coupling on the neutral-ionic phase transition of charge transfer crystals which can be tuned from continuous to discontinuous, using exact numerical diagonalization. The variation…
Computational modelling of metal-electrolyte reactions is central to the understanding and prediction of a wide range of physical phenomena, yet this is often challenging owing to the presence of numerical oscillations that arise due to…
To investigate inelastic electron scattering, which is ubiquitous in various fields of study, we carry out ab initio study of the real-time dynamics of a one-dimensional electron wave packet scattered by a hydrogen atom using different…
Quantum-classical hybrid dynamics is crucial for accurately simulating complex systems where both quantum and classical behaviors need to be considered. However, coupling between classical and quantum degrees of freedom and the exponential…
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the…
Functionalized conjugated polymers are promising materials for electromechanical applications due to predicted giant piezoelectricity, arising from anomalously large dynamical effective charges and an enhanced response in the proximity of…
Inelastic collisions and elementary chemical reactions proceeding through the formation and subsequent decay of an intermediate collision complex, with an associated deep well on the potential energy surface, pose a challenge for accurate…
An approach to electron correlation effects in atoms that uses quantum trajectories is presented. A comparison with the exact quantum mechanical results for 1D Helium atom shows that the major features of the correlated ground state…
The dynamics of a closed quantum system is often studied with the direct evolution of the Schrodinger equation. In this paper, we propose that the gauge choice (i.e. degrees of freedom irrelevant to physical observables) of the Schrodinger…
An ab initio quantum-classical mixed scheme for the time evolution of electrode-device-electrode systems is introduced to study nuclear dynamics in quantum transport. Two model systems are discussed to illustrate the method. Our results…
We study the non-adiabatic dynamics of a typical symmetry-protected topological phase-the Haldane insulator phase with broken bond-centered inversion. By continuously breaking the middle chain, we find the gap closes at a critical point in…
The study of multiplicity distributions of identified particles in terms of their higher moments is at the focus of contemporary experimental and theoretical studies. In a thermalized system, combinations of these moments are directly…