Monte Carlo simulations in generalized isobaric-isothermal ensembles

被引：0
|
作者：
Okumura, H [1 ]
Okamoto, Y
机构：
[1] Inst Mol Sci, Dept Theoret Studies, Aichi 4448585, Japan
[2] Grad Univ Adv Studies, Dept Funct Mol Sci, Aichi 4448585, Japan
[3] Grad Univ Adv Studies, Dept Struct Mol Sci, Aichi 4448585, Japan
来源：
PHYSICAL REVIEW E | 2004年 / 70卷 / 02期
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D O I：
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中图分类号：
O35 [流体力学]; O53 [等离子体物理学];
学科分类号：
070204 ; 080103 ; 080704 ;
摘要：
We present three generalized isobaric-isothermal ensemble Monte Carlo algorithms, which we refer to as the multibaric-multithermal, multibaric-isothermal, and isobaric-multithermal algorithms. These Monte Carlo simulations perform random walks widely in volume space and/or in potential energy space. From only one simulation run, one can calculate isobaric-isothermal-ensemble averages in wide ranges of pressure and temperature. We demonstrate the effectiveness of these algorithms by applying them to the Lennard-Jones 12-6 potential system with 500 particles.
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页数：14
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