Dynamical origin of uniform sampling in multicanonical ensemble.
Dynamical origin of uniform sampling in multicanonical ensemble.
复制标题
多规范系综中均匀采样的动力学起源。
DOI：
--
复制
发表时间：
2003
期刊：
影响因子：
--
通讯作者：
Haruki Nakamura
中科院分区：
文献类型：
--
作者：
Jae Gil Kim;Y. Fukunishi;Haruki Nakamura
将多正则系综中的采样过程看作是自由能面上的过阻尼布朗运动，得到了描述采样过程的随机模型。多峰采样的基本动力学由朗之万方程描述，在分段的多值自由能景观中，受温度相关的曲率调制。基于随机模型，我们证明了通过对不同温度下的正则样本的最大概率能量点进行内插，可以确定多正则权重。
The stochastic model describing the sampling process in multicanonical ensemble has been derived by considering the sampling process as an overdamped Brownian motion on the free energy surface. The essential dynamics of the multicanonical sampling has been characterized by a Langevin equation in a piecewise multivalleyed free energy landscape, modulated by a temperature-dependent curvature. Based on the stochastic model we showed that the multicanonical weight can be determined by interpolating maximum probability energy points of the canonical samplings at different temperatures.