Explicit reversible integrators for extended systems dynamics
Explicit reversible integrators for extended systems dynamics
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DOI：
10.1080/00268979600100761
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发表时间：
1996-04-10
影响因子：
1.7
通讯作者：
Klein, ML
中科院分区：
文献类型：
--
作者：
Martyna, GJ;Tuckerman, ME;Klein, ML
适用于大规模计算机模拟的显式可逆积分器是为生成规范和等温等压系综的扩展系统而导出的。在一些说明性示例问题上，将新方法与标准隐式（迭代）积分器进行了比较。此外，还概述了对所提出的多时间步长积分算法的修改。
Explicit reversible integrators, suitable for use in large-scale computer simulations, are derived for extended systems generating the canonical and isothermal-isobaric ensembles. The new methods are compared with the standard implicit (iterative) integrators on some illustrative example problems. In addition, modification of the proposed algorithms for multiple time step integration is outlined.