Improved heat capacity estimator for path integral simulations
Improved heat capacity estimator for path integral simulations
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DOI：
10.1063/1.1493184
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发表时间：
2002-08-15
影响因子：
4.4
通讯作者：
Fried, LE
中科院分区：
文献类型：
--
作者：
Glaesemann, KR;Fried, LE
提出了新的路径积分蒙特卡罗定容比热 (C-V) 估计器，该估计器通过自由粒子投影改进了热力学、维里和质心维里 C-V 估计器。这些投影估计器显着降低了传统估计器的数值噪声。当势导数的评估成本昂贵时，新的预计热力学估计器具有特别的优势。推导了实空间路径积分的双维里估计量并与其进行了比较。发现质心维里估计量明显优于非质心维里估计量。 (C) 2002 年美国物理研究所。
New path integral Monte Carlo constant volume specific heat (C-V) estimators are presented that improve upon the thermodynamic, virial, and centroid virial C-V estimators via a free particle projection. These projected estimators significantly reduce the numerical noise of the traditional estimators. The new projected thermodynamic estimator has particular advantages when derivatives of the potential are expensive to evaluate. A double virial estimator is derived for real space path integrals and comparisons are made to it. The centroid virial estimators are found to be significantly better than the noncentroid virial estimators. (C) 2002 American Institute of Physics.