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Improved heat capacity estimator for path integral simulations

机译:用于路径积分模拟的改进的热容量估算器

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摘要

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.
机译:提出了新的路径积分蒙特卡洛恒定体积比热(C_v)估计量,该估计量通过自由粒子投影改进了热力学,维里尔和质心维里C_v估计量。这些预估的估算器显着降低了传统估算器的数值噪声。当势导数的评估成本很高时,新的投影热力学估算器具有特别的优势。对于实际空间路径积分,推导了一个双重病毒估计,并对其进行了比较。发现质心病毒估计器明显优于非质心病毒估计器。

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