THE PATH-INTEGRAL QUANTUM SIMULATION OF HYDROGEN IN METALS

M. J. Gillan and F. Christodoulos
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M. J. Gillan: Physics Department, University of Keele, Keele, Staffordshire ST5 5BG, U.K.
F. Christodoulos: Physics Department, University of Keele, Keele, Staffordshire ST5 5BG, U.K.

International Journal of Modern Physics C (IJMPC), 1993, vol. 04, issue 02, 287-297

Abstract: The path-integral method for simulating quantum many-body systems is outlined, emphasising the recently developed quantum transition state theory (QTST) for calculating transition rates. Recent applications of path-integral simulation to metal-hydrogen systems are described. It is shown how QTST applied through path-integral simulation allows the calculation of the temperature-dependent diffusion coefficient of hydrogen and its isotopes in metals. The new methods show that the change of activation energy experimentally observed in some systems arises from the cross-over between quantum and classical behaviour.

Date: 1993
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DOI: 10.1142/S0129183193000306

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