title: Enhanced sampling via strong coupling to a heat bath: relationship between Tsallis and multicanonical algorithms.
abstract: We show that Tsallis and multicanonical statistical mechanics are equivalent under specific conditions and that they describe a system strongly coupled to a heat bath. The concept of the strong coupling to a heat bath, in which energy fluctuation is larger than that in the canonical ensemble [J. Chem. Phys. 119, 7075 (2003)], plays a key role in relating Tsallis formalism to multicanonical formalism. The equivalence between these formalisms allows us to obtain an appropriate q parameter in the Tsallis algorithm to enhance the sampling in the phase space in a manner similar to the multicanonical algorithm. An enhanced sampling in the configurational space by use of the strong coupling formalism is demonstrated in a Lennard-Jones fluid.
authors.affiliation: Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan. t-morishita@aist.go.jp
authors.forename: Tetsuya
authors.initials: T
authors.lastname: Morishita
authors.forename: Masuhiro
authors.initials: M
authors.lastname: Mikami