Multibaric-multithermal simulations for Lennard-Jones fluids

被引：0
|
作者：
Okumura, H
Okamoto, Y
机构：
[1] Inst Mol Sci, Okazaki, Aichi 4448585, Japan
[2] Grad Univ Adv Studies, Okazaki, Aichi 4448585, Japan
来源：
COMPUTER SIMULATION STUDIES IN CONDENSED-MATTER PHYSICS XVI | 2006年 / 103卷
关键词：
D O I：
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中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
We present a new Monte Carlo algorithm, which we refer to as the multibaric-multithermal algorithm. This algorithm allows the simulation to perform a random walk widely both in volume space and in potential-energy space. From only one simulation run, one can calculate average quantities in the isobaric-isothermal ensemble at any temperature and pressure values. We discuss the effectiveness of this algorithm by applying it to a Lennard-Jones potential system.
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页码：146 / +
页数：2
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