Path integral Monte Carlo approach for weakly bound van der Waals complexes with rotations: algorithm and benchmark calculations.
Path integral Monte Carlo approach for weakly bound van der Waals complexes with rotations: algorithm and benchmark calculations.
复制标题
带旋转的弱束缚范德华配合物的路径积分蒙特卡罗方法：算法和基准计算。
作者：
N. Blinov;XiaoGeng Song;P. Roy
介绍了一种适用于处理掺杂氦团簇的路径积分蒙特卡罗方法，该方法考虑了掺杂剂的转动自由度。详细讨论了结果到无穷Trotter数极限的外推。本文给出了弱束缚（4）He（N）-OCS小团簇的基准计算。Monte Carlo的结果进行了比较与那些基组计算的He-OCS二聚体。提出了一种分析定向虚时间相关函数的方法。它允许一个获得有关的信息的有效转动常数的掺杂氦原子团簇的基础上的模型的转动哈密顿量。由取向虚时关联函数导出的（4）He（N）-OCS团簇有效转动常数的重整化与实验结果符合得很好。
A path integral Monte Carlo technique suitable for the treatment of doped helium clusters with inclusion of the rotational degrees of freedom of the dopant is introduced. The extrapolation of the results to the limit of infinite Trotter number is discussed in detail. Benchmark calculations for small weakly bound (4)He(N)--OCS clusters are presented. The Monte Carlo results are compared with those of basis set calculations for the He--OCS dimer. A technique to analyze the orientational imaginary time correlation function is suggested. It allows one to obtain information regarding the effective rotational constant for a doped helium cluster based on a model for the rotational Hamiltonian. The renormalization of the effective rotational constant for (4)He(N)--OCS clusters derived from the orientational imaginary time correlation function is in good agreement with experimental results.