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We develop a non-perturbative numerical method to study tunneling of a single electron through an Aharonov-Bohm ring where several strongly interacting electrons are bound. Inelastic processes and spin-flip scattering are taken into…
Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…
The trajectory surface hopping method has been widely used in the simulation of charge transport in organic semiconductors. In the present study, we employ the machine learning (ML) based Hamiltonian to simulate the charge transport in…
Ultrafast laser heating of electrons on a metal surface breaks the pressure equilibrium within the material, thus initiating ablation. The stasis of a room-temperature metal results from a balance between repulsive and attractive binding…
With the rapid development of ultra-fast experimental techniques used for carrier dynamics in solid-state systems, a microscopic understanding of the related phenomena, particularly a first-principle calculation is highly desirable.…
To describe the grazing scattering of keV atoms at surface, a new quantum binary collision model have been proposed where the dynamical properties of the surface atoms are considered via the wave-function of the local Debye harmonic…
The elastic scattering, Stark transitions and Coulomb deexcitation of excited antiprotonic hydrogen atom in collisions with hydrogenic atom have been studied in the framework of the fully quantum-mechanical close-coupling method for the…
In paper I (physics/0010068) entitled "The No-sticking Effect in Ultra-cold Collisions", we showed that under very general circumstances, atoms approaching a surface will not stick as its incoming energy approaches zero. This is true of…
The method of the envelope Hamiltonian [K. Toyota, U. Saalmann, and J. M. Rost, New J. Phys. {\bf 17}, 073005~(2015)] is applied to further study a detachment dynamics of a model negative ion in one-dimension in high-frequency regime. This…
We introduce and study the adiabatic dynamics of free-fermion models subject to a local Lindblad bath and in the presence of a time-dependent Hamiltonian. The merit of these models is that they can be solved exactly, and will help us to…
Simulating the irreversible quantum dynamics of exciton and electron transfer problems poses a nontrivial challenge. Because the irreversibility of the system dynamics is a result of quantum thermal activation and dissipation caused by the…
In studies of dynamical systems, helium atoms scatter coherently from an ensemble of adsorbates as they diffuse on the surface. The results give information on the co-operative behaviour of interacting adsorbates and thus include the…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
Nonthermal attractors govern the emergent self-similar dynamics of far-from-equilibrium quantum systems, from ultrarelativistic nuclear collisions to cold-atom experiments. Within the framework of adiabatic hydrodynamization, the approach…
We present a treatment of cold hydrogen-antihydrogen collisions based on the asymptotic properties of atom-antiatom interactions. We derive general formulas for the elastic and inelastic cross sections and for the scattering lengths and…
Recent experiments observe electric current generation at a sliding metal-semiconductor interfaces. Here, we present a detailed theoretical study on how electric voltage is generated at such a sliding interface. Our study is based on a…
Six-dimensional quantum dynamical calculations of the scattering of H_2 from a Pd(100) surface using a potential energy surface derived from density-functional theory calculations are presented. Due to the corrugation and anisotropy of the…
Based on quantum reactive-scattering theory, we propose a method for studying the electronic nonadiabaticity in collision processes involving electron-ion rearrangements. We investigate the state-to-state transition probability for…
Based on an invariant embedding principle for the backscattering function we calculate the electron emission yield for metal surfaces at very low electron impact energies. Solving the embedding equation within a quasi-isotropic…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…