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The Path-Integral Quantum Simulation Of Hydrogen In Metals

Author

Listed:
  • 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.)

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.

Suggested Citation

  • M. J. Gillan & F. Christodoulos, 1993. "The Path-Integral Quantum Simulation Of Hydrogen In Metals," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 4(02), pages 287-297.
    • Handle: RePEc:wsi:ijmpcx:v:04:y:1993:i:02:n:s0129183193000306
    DOI: 10.1142/S0129183193000306
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