论文信息 - An Improved Symplectic Integrator for Nosé-Poincaré Thermostat - 字舞流文

An Improved Symplectic Integrator for Nosé-Poincaré Thermostat

Simple, completely explicit symplectic integration formula are obtained for the Nose-Poincare thermostat; a Hamiltonian dynamics version of the Nose-Hoover thermostat. The time reversibility holds in each of recursion relations.

[1] S. Nosé. A unified formulation of the constant temperature molecular dynamics methods , 1984 .

[2] S. Nosé. A molecular dynamics method for simulations in the canonical ensemble , 1984 .

[3] Denis J. Evans,et al. The Nose–Hoover thermostat , 1985 .

[4] Hoover,et al. Canonical dynamics: Equilibrium phase-space distributions. , 1985, Physical review. A, General physics.

[5] H. Yoshida. Construction of higher order symplectic integrators , 1990 .

[6] Shuichi Nosé,et al. Constant Temperature Molecular Dynamics Methods , 1991 .

[7] J. Sexton,et al. Hamiltonian evolution for the hybrid Monte Carlo algorithm , 1992 .

[8] J. M. Sanz-Serna,et al. Symplectic integrators for Hamiltonian problems: an overview , 1992, Acta Numerica.

[9] P. Klein,et al. Pressure and temperature control in molecular dynamics simulation: a unitary approach in discrete time , 1998 .

[10] Stephen D. Bond,et al. The Nosé-Poincaré Method for Constant Temperature Molecular Dynamics , 1999 .