Nosé–Hoover chains: The canonical ensemble via continuous dynamics

Journal of Chemical Physics - Tập 97 Số 4 - Trang 2635-2643 - 1992
Glenn Martyna1, Michael L. Klein1, Mark E. Tuckerman2
1Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323
2Department of Chemistry, Columbia University, New York, New York, 10027

Tóm tắt

Nosé has derived a set of dynamical equations that can be shown to give canonically distributed positions and momenta provided the phase space average can be taken into the trajectory average, i.e., the system is ergodic [S. Nosé, J. Chem. Phys. 81, 511 (1984), W. G. Hoover, Phys. Rev. A 31, 1695 (1985)]. Unfortunately, the Nosé–Hoover dynamics is not ergodic for small or stiff systems. Here a modification of the dynamics is proposed which includes not a single thermostat variable but a chain of variables, Nosé–Hoover chains. The ‘‘new’’ dynamics gives the canonical distribution where the simple formalism fails. In addition, the new method is easier to use than an extension [D. Kusnezov, A. Bulgac, and W. Bauer, Ann. Phys. 204, 155 (1990)] which also gives the canonical distribution for stiff cases.

Từ khóa


Tài liệu tham khảo

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Thông tin xuất bản

Journal of Chemical Physics

Tập 97 Số 4

2635-2643

Thông tin tác giả