Related papers: Nuclear dynamics at molecule-metal interfaces: A p…
Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different electronic states meet and interact in a nonadiabatic region. In this work, we analyze how nonadiabatic quantum interferences translate in the context of…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
Conical intersections are ubiquitous in polyatomic molecules and responsible for a wide range of phenomena in chemistry and physics. We introduce and implement a local diabatic representation for the correlated electron-nuclear dynamics…
Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often…
The single-particle dynamics close to a metal-to-insulator transition induced by strong repulsive interaction between the electrons is investigated. The system is described by a half-filled Hubbard model which is treated by dynamic…
We discuss the usefulness of Born-Oppenheimer potential surfaces for nuclear dynamics for molecules strongly coupled to metal surfaces. A simple model demonstrating the construction of such surface for a molecular junction is discussed.
Fusion dynamics and the onset of quasi-fission in reactions, leading to production of superheavy nuclei are investigated using the constrained molecular dynamics model. Constraints on the parameters of the nuclear equation of state are…
A new scheme is proposed for modeling molecular nonadiabatic dynamics near metal surfaces. The charge-transfer character of such dynamics is exploited to construct an efficient reduced representation for the electronic structure. In this…
Mesoscale phenomena -- involving a level of description between the finest atomistic scale and the macroscopic continuum -- can be studied by a variation on the usual atomistic-level molecular dynamics (MD) simulation technique. In…
The coupling of electronic and nuclear motion in polyatomic molecules is at the heart of attochemistry. The molecular properties, transient structures and reaction mechanism of these many-body quantum objects are defined on the level of…
The role of local electron-vibration and electron-electron interactions on the thermoelectric properties of molecular junctions is theoretically analyzed focusing on devices based on fullerene molecules. A self-consistent adiabatic approach…
The nucleation of gas hydrates is of great interest in flow assurance, global energy demand, and carbon capture and storage. A complex molecular understanding is critical to control hydrate nucleation and growth in the context of potential…
Non-adiabatic molecular phenomena, arising from the breakdown of the Born-Oppenheimer approximation, govern the fate of virtually all photo-physical and photochemical processes and limit the quantum efficiency of molecules and other…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…
The linear thermoelectric properties of molecular junctions are theoretically studied close to room temperature within a model including electron-electron and electron-vibration interactions on the molecule. A nonequilibrium adiabatic…
A nuclear model is proposed where the nucleons interact by emitting and absorbing mesons, and where the mesons are treated explicitly. A nucleus in this model finds itself in a quantum superposition of states with different number of…
Recent results connected to nuclear collision dynamics, from low up to relativistic energies, are reviewed. Heavy ion reactions offer the unique opportunity to probe the complex nuclear many-body dynamics and to explore, in laboratory…
We introduce multistate metadynamics for automatic exploration of conical intersection seams between adiabatic Born-Oppenheimer potential energy surfaces in molecular systems. By choosing the energy gap between the electronic states as a…