相关论文: The exact forces on classical nuclei in non-adiaba…
The exact equations of motion for microscopic density of classical particles number with account of inter-particle interactions and external field in closed form are derived. An integral equation for equilibrium distributions of the…
We investigate the transition of a quantum wave-packet through a one-dimensional avoided crossing of molecular energy levels when the energy levels at the crossing point are tilted. Using superadiabatic representations, and an approximation…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
Rectified transport of active ellipsoidal particles is numerically investigated in a two-dimensional asymmetric potential. The out-of-equilibrium condition for the active particle is an intrinsic property, which can break thermodynamical…
The quantum mechanical motion of the atomic nuclei is considered over a single- or a multi-dimensional subspace of electronic states which is separated by a gap from the rest of the electronic spectrum over the relevant range of nuclear…
We consider the problem of energy transport in a chain of coupled quantum systems with the goal of shedding light on how nonclassical resources can affect transport. We study the cases for which either coherent or incoherent energy hopping…
The reliability of density-functional calculations hinges on accurately approximating the unknown exchange-correlation (xc) potential. Common (semi-)local xc approximations lack the jump experienced by the exact xc potential as the number…
The $n$ integrals in involution for the motion on the $n$-dimensional ellipsoid under the influence of a harmonic force are explicitly found. The classical separation of variables is given by the inverse momentum map. In the quantum case…
We study non-adiabatic charge pumping through single-level quantum dots taking into account Coulomb interactions. We show how a truncated set of equations of motion can be propagated in time by means of an auxiliary-mode expansion. This…
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…
The Exact Factorization (XF) of molecular wavefunctions can be viewed as an 'electronic wavepacket' framework for quantum dynamics. It is an appealing alternative to the conventional non-adiabatic dynamics, unfolding in the space of coupled…
Rapidly oscillating potentials with a vanishing time average have been used for a long time to trap charged particles in source-free regions. It has been argued that the motion of a particle in such a potential can be approximately…
A formulation of classical electrodynamics on an energy-momentum background of constant, non-zero curvature is given. The procedure consists of taking the formulation of standard electrodynamics in the energy-momentum representation, and…
The behavior of classical and quantum wave beams in stationary media is shown to be ruled by a "Wave Potential" function encoded in Helmholtz-like equations, determined by the structure itself of the beam and taking, in the quantum case,…
The exact closed equation of motion for microscopic distribution function of classical many-body system with account of interactions retardation between particles is derived. It is shown that interactions retardation leads to irreversible…
We explain the concept of superadiabatic approximations and show how in the context of the Born- Oppenheimer approximation they lead to an explicit formula that can be used to predict transitions at avoided crossings. Based on this formula,…
Modern electronic structure theory is built around the Born-Oppenheimer approximation and the construction of an electronic Hamiltonian H_{el}(X) that depends on the nuclear position X (and not the nuclear momentum P). In this article,…
(A) The momentum density conjugate to a bosonic quantum field splits naturally into the sum of a classical component and a nonclassical component. It is shown that the field and the nonclassical component of the momentum density satisfy…
Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We present a theoretical approach to the scattering of molecules…
We find the numerically exact partition potential for 1-D systems of interacting electrons designed to model diatomic molecules. At integer fragment occupations, the kinetic contribution to the partition potential develops sharp features in…