相关论文: The exact forces on classical nuclei in non-adiaba…

In the first part of this paper, the different distinguishable pathways and regions of the single and sequential double ionization are determined and discussed. It is shown that there are two distinguishable pathways for the single…

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…

Heterogeneous nucleation on catalytic surfaces plunged into a fluid is described through a stochastic model. To generate this non-equilibrium process we assume that the turn on of a electrostatic potential triggers a complex dynamics that…

We present quantum electron transport theory that incorporates dynamical effects of motion of atoms on electrode-molecule interfaces in the calculations of the electric current. The theory is based on non-equilibrium Green's functions. We…

Standard formulae of classical electromagnetism for the forces between electric charges in motion derived from retarded potentials are compared with those obtained from a recently developed relativistic classical electrodynamic theory with…

In this Letter, we consider the adiabatic charge transport through a normal mesoscopic sample sandwiched by superconductors without modulation of local chemical potentials. The deformation of coherent quasiparticles in the normal metal in…

We explore an asymmetric two-fermion Hubbard dimer to test the accuracy of the adiabatic approximation of time-dependent density functional theory in modelling time-resolved charge transfer. We show that the model shares essential features…

We study the dynamics of a molecule's nuclear wave-function near an avoided crossing of two electronic energy levels, for one nuclear degree of freedom. We derive the general form of the Schroedinger equation in the n-th superadiabatic…

We show that as an electron transfers between closed-shell molecular fragments at large separation, the exact correlation potential of time-dependent density functional theory gradually develops a step and peak structure in the bonding…

It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory are…

The charge transfer and polarization effects are important components in the molecular mechanism description of bio-molecules. Classical force field with fixed point charge cannot take into the account of the non-negligible correlation…

Dielectrophoresis (DEP), the motion of polarizable particles in non-uniform electric fields, has become an important tool for the transport, separation, and characterization of microparticles in biomedical and nanoelectronics research. In…

Homogeneous nucleation, a textbook transition path for phase transitions, is typically understood on thermodynamic grounds through the prism of classical nucleation theory. However, recent studies have suggested the applicability of…

The assumption that an ensemble of classical particles is subject to nonclassical momentum fluctuations, with the fluctuation uncertainty fully determined by the position uncertainty, has been shown to lead from the classical equations of…

An analytical solution to the nonlinear differential equation describing the equation of motion of a particle moving in an unforced physical system with linear damping, governed by a cubic potential well, is presented in terms of the Jacobi…

This paper reports a numerical study of complex classical trajectories of a particle in an elliptic potential. This study of doubly-periodic potentials is a natural sequel to earlier work on complex classical trajectories in trigonometric…

When a molecule dissociates, the exact Kohn-Sham (KS) and Pauli potentials may form step structures. Reproducing these steps correctly is central for the description of dissociation and charge-transfer processes in density functional theory…

We have presented a complete description of classical dynamics generated by the Hamiltonian of quadrupole nuclear oscillations and identified those peculiarities of quantum dynamics that can be interpreted as quantum manifestations of…

This paper examines the complex trajectories of a classical particle in the potential V(x)=-cos(x). Almost all the trajectories describe a particle that hops from one well to another in an erratic fashion. However, it is shown analytically…

Akin to the traditional quasi-classical trajectory method for investigating the dynamics on a single adiabatic potential energy surface for an elementary chemical reaction, we carry out the dynamics on a 2-state ab initio potential energy…