XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Classical and Quantal Cumulant Mechanics
Yasuteru Shigeta
Department of Material Sciences, School of Engineering Science, Osaka University
We have proposed a quantal cumulant dynamics (QCD) method for the investigation of weak quantum effects on model and molecular systems including proton transfer reactions [1-4]. The essence of this method is to treat with an extended dynamics of distribution characterized as expectation values generating from the distribution. Within this scheme, not only the position and momentum but also the cumulant variables, which are functions of mixed position and momentum moment operators plays central role in its propagation. We generalized the same procedures to treat problems appearing in classical statistical mechanics. We applied these methods to investigate melting behavior of small Morse clusters.

References
[1] Y. Shigeta, H. Miyachi, K. Hirao, JCP 125, 244102 (2006).
[2] Y. Shigeta, JCP 128, 161103(2008).
[3] Y. Shigeta, T. Matsui, H. Miyachi, K. Hirao, BCSJ 81, 1230 (2008).
[4] Y. Shigeta, a book chapter of “Advances in the Theory of Atomic and Molecular Systems”, Ed. P. Piecuch, J. Maruani, G. Delgado-Barrio, S. Wilson, Springer (2009).


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