Affiliation:
1. 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.
Publisher
World Scientific Pub Co Pte Lt
Subject
Computational Theory and Mathematics,Computer Science Applications,General Physics and Astronomy,Mathematical Physics,Statistical and Nonlinear Physics
Cited by
11 articles.
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