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 ...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.展开更多
基金supported by the National Natural Science Foundation of China(Grant No.11175250)the Open Project Grant from the StateKey Laboratory of Theoretical PhysicsZhou X thanks the financial support of the Hundred of Talents Program in Chinese Academy of Sciences
文摘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.
