相关论文: Mixed quantum-classical dynamics on the exact time…

Background: Nuclear fission is a complex large-amplitude collective decay mode in heavy nuclei. Microscopic density functional studies of fission have previously concentrated on adiabatic approaches based on constrained static calculations…

We propose a machine learning based approach to develop the exchange-correlation potential of time dependent density functional theory (TDDFT). The neural network projection from the time-varying electron densities to the corresponding…

Motivated by experiments with current biased superconducting atomic point contacts the general problem of nonadiabatic transitions between adiabatic surfaces in presence of strong dissipation is studied. For a single channel device the…

The Schroedinger equation for N particles interacting through effective pair potentials is derived from the massless Nelson model with ultraviolet cutoffs. We consider a scaling limit where the particles are slow and heavy, but, in contrast…

We show how the dynamics of a specific subset of states can be separated from the dynamic of the total quantum state via a time-dependent projector-based formalism of adiabatic elimination. Within our formalism, we assume explicit time…

We show how the dynamically nonlocal formulation of classical nuclear motion in the presence of quantal electronic transitions presented many years ago by Pechukas can be localized in time using time dependent perturbation theory to give an…

To understand the recently observed mysterious non-adiabatic energy transfer for hyperthermal H atom scattering from a semiconductor surface, Ge(111)c(2*8), we present a mixed quantum-classical non-adiabatic molecular dynamics model based…

We present a Lagrangian-based implementation of Ehrenfest dynamics with nuclear-electronic orbital (NEO) theory and real-time time-dependent density functional theory (RT-TDDFT) for extended periodic systems. In addition to a quantum…

The adiabatic theorem is an important concept in quantum mechanics, it tells that a quantum system subjected to gradually changing external conditions remains to the same instantaneous eigenstate of its Hamiltonian as it initially in. In…

We demonstrate that a conditional wavefunction theory enables a unified and efficient treatment of the equilibrium structure and nonadiabatic dynamics of correlated electron-ion systems. The conditional decomposition of the many-body…

We consider quantum dynamics for which the strict adiabatic approximation fails but which do not escape too far from the adiabatic limit. To treat these systems we introduce a generalisation of the time dependent wave operator theory which…

A sweep through a quantum phase transition by means of a time-dependent external parameter (e.g., pressure) entails non-equilibrium phenomena associated with a break-down of adiabaticity: At the critical point, the energy gap vanishes and…

We derive a rigorous optical potential for electron-molecule scattering including the effects of nuclear dynamics by extending the common many-body Green's function approach to optical potentials beyond the fixed-nuclei limit for molecular…

The adiabatic theorem and "shortcuts to adiabaticity" for the adiabatic dynamics of time-dependent decoherence-free subspaces are explored in this paper. Starting from the definition of the dynamical stable decoherence-free subspaces, we…

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…

Most present applications of time-dependent density functional theory use adiabatic functionals, i.e. the effective potential at time t is determined solely by the density at the same time. This paper discusses a method that aims to go…

We present a real-time path integral theory for the rate of electron transfer reactions. Using graph theoretic techniques, the dynamics is expressed in a formally exact way as a set of integral equations. With a simple approximation for the…

We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional…

When can we map a classical density profile to an external potential? In equilibrium, without time dependence, the one-body density is known to specify the external potential that is applied to the many-body system. This mapping from a…

While the treatment of conical intersections in molecular dynamics generally requires nonadiabatic approaches, the Born-Oppenheimer adiabatic approximation is still adopted as a valid alternative in certain circumstances. In the context of…