相关论文: Exact Potential Energy Surface for Molecules in Ca…

The strong coupling between intense laser fields and valence electrons in molecules causes a distortion of the potential energy hypersurfaces which determine the motion of nuclei in a molecule and influences possible reaction pathways. The…

Ion mobility and ionic conductance in nanodevices are known to deviate from bulk behavior, a phenomenon often attributed to surface effects. We demonstrate that dielectric mismatch between the electrolyte and the surface can qualitatively…

We present molecular dynamics simulations of solid NaNO$_2$ using pair potentials with the rigid-ion model. The crystal potential surface is calculated by using an \emph{a priori} method which integrates the \emph{ab initio} calculations…

The photoelectric effect describes the ejection of an electron upon absorption of one or several photons. The kinetic energy of this electron is determined by the photon energy reduced by the binding energy of the electron and, if strong…

In this paper, we study the interactions of electromagnetic waves with a non-dispersive dynamic medium that is temporally dependent. Electromagnetic fields under material time-modulation conserve their momentum but not their energy. We…

We use a simple model of particle shape to investigate how particle asymmetry affects particle-surface interaction, orientation, and stochastic dynamics over a planar surface. With this geometric model, we construct potential energy curves…

Photocatalytic nitrogen reduction under ambient conditions represents a promising pathway toward sustainable ammonia production. However, the fundamental mechanisms, particularly the role of photogenerated charge carriers and their…

Physical adsorption of atoms, molecules and clusters on surface is known. It is linked to many phenomena in physics, chemistry, and biology. Usually the studies of adsorption are limited to the particle sizes of up to ~10^2-10^3 atoms.…

We analyze the real-time electron-photon dynamics in long-range polariton-mediated energy transfer using a real-time quantum electrodynamics coupled cluster (RT-QED-CC) model, which allows for spatial and temporal visualization of transport…

We consider an ensemble of homonuclear diatomic molecules coupled to the two polarization directions of a Fabry-P\'erot cavity via fully quantum simulations. Accompanied by analytical results, we identify a coupling mechanism mediated…

Nonadiabatic phenomena are investigated in the rovibrational motion of molecules confined in an infrared cavity. Conical intersections (CIs) between vibrational polaritons, similar to CIs between electronic polaritonic surfaces, are found.…

Continuum simulation is employed to study ion transport and fluid flow through a nanopore in a solid-state membrane under an applied potential drop. Results show the existence of concentration polarization layers on the surfaces of the…

We show that chemically-accurate potential energy surfaces (PESs) can be generated from quantum computers by measuring only the density along an adiabatic transition between different molecular geometries. In lieu of using phase estimation,…

A model designed to mimic the implications of the collective optical response of molecular ensembles in optical cavities on molecular vibronic dynamics is investigated. Strong molecule-radiation field coupling is often reached when a large…

A decade ago, two-dimensional microscopic flow visualization proved the theoretically predicted existence of electroconvection roles as well as their decisive role in destabilizing the concentration polarization layer at ion-selective…

As guideline for forthcoming experiments, we present predictions from Chiral Effective Field Theory for polarized cross sections in low energy Compton scattering for photon energies below 170 MeV, both on the proton and on the neutron.…

Quantum electrodynamics near a boundary is investigated by considering the inertial mass shift of an electron near a dielectric or conducting surface. We show that in all tractable cases the shift can be written in terms of integrals over…

The paper analyzes time propagation of Dirac observables - using Heisenberg representation - in the light of various pseudodifferential operator algebras (cf. [Co3], [Co15], [Co16]). Our theory gives (i) a mechanical angular momentum (the…

The dynamics of a charged relativistic particle in electromagnetic field of a rotating magnetized celestial body with the magnetic axis inclined to the axis of rotation is studied. The covariant Lagrangian function in the rotating reference…

We study the exact nuclear time-dependent potential energy surface (TDPES) for laser-induced electron localization with a view to eventually developing a mixed quantum-classical dynamics method for strong-field processes. The TDPES is…