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Parallel Tempering Simulation on generalized canonical ensemble

Communications in Computational Physics 2012年第10期12卷 1293-1306页

作者： Shun Xu Xin Zhou Zhong-Can Ou-Yang School of Computer Science and Engineering and Guangdong Key Laboratory of Computer Network South China University of TechnologyGuangzhou 510641China College of Physical Sciences Graduate University of Chinese Academy of SciencesBeijing 100190China Asia Pacific Center for Theoretical Physics PohangGyeongbuk 790784Korea Institute of Theoretical Physics Chinese Academy of SciencesBeijing 100190China.

Parallel tempering simulation is widely used in enhanced sampling of systems with complex energy *** hereby introduce generalized canonical ensemble(GCE)instead of the usual canonical ensemble into the parallel tempering to further improve abilities of the simulation *** utilizes an adapted weight function to obtain a unimodal energy distribution even in phase-coexisting region and then the parallel tempering on GCE yields the steady swap acceptance rates(SARs)instead of the fluctuated SARs in that on canonical *** the steady SARs,we can facilitate assign the parameters of the parallel tempering simulation to more efficiently reach equilibrium among different *** illustrate the parallel tempering simulation on GCE in the phase-coexisting region of 2-dimensional Potts model,a benchmark system for new simulation method *** result indicates that the new parallel tempering method is more efficient to estimate statistical quantities(i.e.,to sample the conformational space)than the normal parallel tempering,specially in phase-coexisting regions of larger systems.

关键词： Parallel tempering generalized canonical ensemble enhanced sampling Pottsmodel

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Determination of the vapor–liquid transition of square-well particles using a novel generalized-canonical-ensemble-based method

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Chinese Physics B 2017年第6期26卷 8-13页

作者：赵亮徐顺涂育松周昕 College of Physical Science and Technology Yangzhou University Supercomputer Center Computer Network Information CenterChinese Academy of Sciences School of Physical Sciences University of Chinese Academy of Sciences

The square-well（SW） potential is one of the simplest pair potential models and its phase behavior has been clearly revealed, therefore it has become a benchmark for checking new theories or numerical methods. We introduce the generalized canonical ensemble（GCE） into the isobaric replica exchange Monte Carlo（REMC） algorithm to form a novel isobaric GCE-REMC method, and apply it to the study of vapor–liquid transition of SW particles. It is validated that this method can reproduce the vapor–liquid diagram of SW particles by comparing the estimated vapor–liquid binodals and the critical point with those from the literature. The notable advantage of this method is that the unstable vapor–liquid coexisting states,which cannot be detected using conventional sampling techniques, are accessed with a high sampling efficiency. Besides,the isobaric GCE-REMC method can visit all the possible states, including stable, metastable or unstable states during the phase transition over a wide pressure range, providing an effective pathway to understand complex phase transitions during the nucleation or crystallization process in physical or biological systems.

关键词： square-well particles phase-coexisting states generalized canonical ensemble replica exchange Monte Carlo

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Fast adaptive flat-histogram ensemble to enhance the sampling in large systems

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Science China(Physics,Mechanics & Astronomy) 2015年第9期58卷 5-10页

作者： XU Shun ZHOU Xin JIANG Yi WANG YanTing School of Physical Sciences University of Chinese Academy of Sciences Department of Mathematics and Statistics Georgia State University State Key Laboratory of Theoretical Physics Institute of Theoretical PhysicsChinese Academy of Sciences

An efficient novel algorithm was developed to estimate the Density of States(DOS) for large systems by calculating the ensemble means of an extensive physical variable, such as the potential energy, U, in generalized canonical ensembles to interpolate the interior reverse temperature curve β_s(U)=SU/U, where S(U) is the logarithm of the DOS. This curve is computed with different accuracies in different energy regions to capture the dependence of the reverse temperature on U without setting prior grid in the U space. By combining with a U-compression transformation, we decrease the computational complexity from O(N3/2) in the normal Wang Landau type method to O(N1/2) in the current algorithm, as the degrees of freedom of system N. The efficiency of the algorithm is demonstrated by applying to Lennard Jones fluids with various N, along with its ability to find different macroscopic states, including metastable states.

关键词： molecular dynamics simulations enhanced sampling density of states generalized canonical ensemble flat-histogram ensemble

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