Molecular dynamics sampling scheme realizing multiple distributions
Molecular dynamics sampling scheme realizing multiple distributions
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DOI：
10.1103/physreve.71.046708
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发表时间：
2005-04-01
影响因子：
2.4
通讯作者：
Nakamura, H
中科院分区：
文献类型：
--
作者：
Fukuda, I;Nakamura, H
我们提出了一种分子动力学采样方案，其中多个任意给定分布的任何求和都可以通过一定的理论指导确定性地实现。因此，我们的方案提供了分布组成的静态视图，而不是在模拟过程中的某个时间切换某些参数的动态视图。该方法使轨道在不同相空间区域之间自动跳跃，无需使用任何人工定时参数。此外，所提出的方法不需要假设态密度是平滑的。我们将其应用于多个 Tsallis 分布，并建立了一系列合适的参数值，分布的总和允许广泛采样。应用于具有多 Tsallis 分布的基本模型的数值模拟显示了有效的采样，其特征是能量轨迹与与每个单一分布相关的能量轨迹完全不同。
We present a molecular-dynamics sampling scheme in which any summation of multiple arbitrarily given distributions can be realized deterministically by a certain theoretical guide. Our scheme thus provides a static view of the composition of the distributions, rather than a dynamic view in which some parameter is switched at a certain time in the simulation process. The proposed method induces the orbit to jump automatically among different phase space regions, without the use of any artificial timing parameter. In addition, the proposed method does not require an assumption that the density of states is smooth. We applied it to multiple Tsallis distributions and established a suitable series of parameter values for which the sum of the distributions allows broad sampling. Numerical simulations applied to fundamental models with multi-Tsallis distributions showed efficient sampling, characterized by an energy trajectory that was totally different from that associated with each single distribution.