Generalization of the Nose-Hoover approach

被引：25

作者：

Branka, AC ^{[1
]}

Kowalik, M ^{[1
]}

Wojciechowski, KW ^{[1
]}

机构：

[1] Polish Acad Sci, Inst Mol Phys, PL-60179 Poznan, Poland

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 119卷 / 04期

关键词：

D O I：

10.1063/1.1584427

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A simple extension of the Nose-Hoover canonical dynamics based on a more general form of the thermostat kinetic energy term in the Nose Hamiltonian is considered. With this extension considerable enhancement of chaotic behavior is achieved, particularly for small and stiff systems. The considered deterministic thermostat exhibits most of the desirable properties of a good canonical thermostatting mechanism. (C) 2003 American Institute of Physics.

引用

页码：1929 / 1936

页数：8

共 31 条

[1]

Allen M. P., 1987, Computer Simulation of Liquids

[2] MOLECULAR-DYNAMICS SIMULATIONS AT CONSTANT PRESSURE AND-OR TEMPERATURE [J].

ANDERSEN, HC .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (04) :2384-2393

[3] Extended phase-space dynamics for the generalized nonextensive thermostatistics [J].

Andrade, JS ;

Almeida, MP ;

Moreira, AA ;

Farias, GA .

PHYSICAL REVIEW E, 2002, 65 (03)

[4] Generalization of Nose and Nose-Hoover isothermal dynamics [J].

Branka, AC ;

Wojciechowski, KW .

PHYSICAL REVIEW E, 2000, 62 (03) :3281-3292

[5] Nose-Hoover chain method for nonequilibrium molecular dynamics simulation [J].

Branka, AC .

PHYSICAL REVIEW E, 2000, 61 (05) :4769-4773

[6] CANONICAL ENSEMBLE AVERAGES FROM PSEUDOMICROCANONICAL DYNAMICS [J].

BULGAC, A ;

KUSNEZOV, D .

PHYSICAL REVIEW A, 1990, 42 (08) :5045-5048

[7] QUANTUM SIMULATION STUDIES OF METAL-AMMONIA SOLUTIONS [J].

DENG, ZH ;

MARTYNA, GJ ;

KLEIN, ML .

JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (10) :7590-7601

[8] Hamiltonian reformulation and pairing of Lyapunov exponents for Nose-Hoover dynamics [J].

Dettmann, CP ;

Morriss, GP .

PHYSICAL REVIEW E, 1997, 55 (03) :3693-3696

[9]

Evans D.J., 1990, STAT MECH NONEQUILIB

[10] THE NOSE-HOOVER THERMOSTAT [J].

EVANS, DJ ;

HOLIAN, BL .

JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (08) :4069-4074

← 1 2 3 4 →