Multiple Time-Step Dual-Hamiltonian Hybrid Molecular Dynamics - Monte Carlo Canonical Propagation Algorithm.
Multiple Time-Step Dual-Hamiltonian Hybrid Molecular Dynamics - Monte Carlo Canonical Propagation Algorithm.
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DOI：
10.1021/acs.jctc.5b00706
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发表时间：
2016-04-12
影响因子：
5.5
通讯作者：
Roux B
中科院分区：
文献类型：
--
作者：
Chen Y;Kale S;Weare J;Dinner AR;Roux B
提出了一种基于对偶哈密顿量的多时间步长积分器和一种结合分子动力学（MD）和蒙特卡罗（MC）的混合方法来对正则系综中的系统进行采样。双哈密顿多时间步（DHMTS）算法是基于两个类似的哈密顿：一个计算昂贵的一个作为参考和计算便宜的工作量转移。中心假设是两个哈密顿量之间的差异是缓慢变化的。早期的工作已经表明，这种双哈密顿多时间步长计划有效地预处理非线性微分方程的动力学，将其重新制定成一个递归的根查找问题，可以通过传播一个校正项通过一个内部循环，类似于CRAMA解决。特别感兴趣的是，在本上下文中，一个混合MD-MC版本的DHMTS算法被引入到执行详细的平衡通过大都会验收标准，并确保与玻尔兹曼分布的一致性。大都会准则抑制离散化误差通常与传播根据计算上廉价的哈密顿量，处理离散化误差作为外部工作。通过实例验证了该方法的有效性。
A multiple time-step integrator based on a dual Hamiltonian and a hybrid method combining molecular dynamics (MD) and Monte Carlo (MC) is proposed to sample systems in the canonical ensemble. The Dual Hamiltonian Multiple Time-Step (DHMTS) algorithm is based on two similar Hamiltonians: a computationally expensive one that serves as a reference and a computationally inexpensive one to which the workload is shifted. The central assumption is that the difference between the two Hamiltonians is slowly varying. Earlier work has shown that such dual Hamiltonian multiple time-step schemes effectively precondition nonlinear differential equations for dynamics by reformulating them into a recursive root finding problem that can be solved by propagating a correction term through an internal loop, analogous to RESPA. Of special interest in the present context, a hybrid MD-MC version of the DHMTS algorithm is introduced to enforce detailed balance via a Metropolis acceptance criterion and ensure consistency with the Boltzmann distribution. The Metropolis criterion suppresses the discretization errors normally associated with the propagation according to the computationally inexpensive Hamiltonian, treating the discretization error as an external work. Illustrative tests are carried out to demonstrate the effectiveness of the method.