Quantum Diffusion of H/Ni(111) through Monte Carlo Wave Function Formalism

We consider a quantum system coupled to a dissipative background with many degrees of freedom using the Monte Carlo wave function method. Instead of dealing with a density matrix which can be very highly dimensional, the method consists of integrating a stochastic Schrödinger equation with a non-Hermitian damping term in the evolution operator, and with random quantum jumps. The method is applied to the diffusion of hydrogen on the Ni(111) surface below 100 K. We show that the recent experimental diffusion data for this system can be understood through an interband activation process, followed by quantum tunneling.