Non-adiabatic Matsubara dynamics and non-adiabatic ring-polymer molecular dynamics

Kinetically constrained ring-polymer molecular dynamics for non-adiabatic chemical reactions.

We extend ring-polymer molecular dynamics (RPMD) to allow for the direct simulation of general, electronically non-adiabatic chemical processes. The kinetically constrained (KC) RPMD method uses the imaginary-time path-integral representation in the set of nuclear coordinates and electronic states to provide continuous equations of motion that describe the quantized, electronically non-adiabati...

Non-adiabatic quantum molecular dynamics: Ionization of many electron systems

Abstract We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples self-consistently a classical description of the nuclei with a quantum mechanical treatment of the electrons in atomic many-body systems. In this paper we extend...

Multisurface Adiabatic Reactive Molecular Dynamics.

Adiabatic reactive molecular dynamics (ARMD) simulation method is a surface-crossing algorithm for modeling chemical reactions in classical molecular dynamics simulations using empirical force fields. As the ARMD Hamiltonian is time dependent during crossing, it allows only approximate energy conservation. In the current work, the range of applicability of conventional ARMD is explored, and a n...

Electronically non-adiabatic influences in surface chemistry and dynamics.

Electronically nonadiabatic interactions between molecules and metal surfaces are now well known. Evidence is particularly clear from studies of diatomic molecules that molecular vibration can be strongly coupled to electrons of the metal leading to efficient energy transfer between these two kinds of motion. Since molecular vibration is the same motion needed for bond breaking, it is logical t...

Electronic transport through domain walls in ferromagnetic nanowires:Co-existence of adiabatic and non-adiabatic spin dynamics