Quantum Diffusion of <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mi>H</mi><mi>/</mi><mi>Ni</mi><mo>(</mo><mn>111</mn><mo>)</mo></math></span> through a Monte Carlo Wave Function Formalism

S. C. Badescu; S. C. Ying; T. Ala-Nissila

doi:10.1103/PhysRevLett.86.5092

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

S. C. Badescu, S. C. Ying, and T. Ala-Nissila

Phys. Rev. Lett. 86, 5092 – Published 28 May 2001

Abstract

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.

Received 4 December 2000

DOI:https://doi.org/10.1103/PhysRevLett.86.5092

Authors & Affiliations

S. C. Badescu^1,2, S. C. Ying¹, and T. Ala-Nissila^1,2

¹Department of Physics, Box 1843, Brown University, Providence, Rhode Island 02912-1843
²Helsinki Institute of Physics and Laboratory of Physics, Helsinki University of Technology, P.O. Box 1100, FIN-02015 HUT Espoo, Finland