量子粒子动量分布的位移路径积分公式
Displaced path integral formulation for the momentum distribution of quantum particles
摘要：
质子动量分布，可通过深非弹性中子散射，是一个非常敏感的探针的潜力，平均力的质子所经历的氢键系统。在这项工作中，我们介绍了一种新的估计端到端分布的费曼路径，即傅立叶变换的动量分布。在这个公式中，自由粒子和环境贡献因子分解。此外，环境的贡献有一个自然的类比自由能表面在统计力学，便于解释实验。新公式不仅在概念上而且在计算上是有利的。我们说明的方法与应用程序的经验水模型，从头算冰，和一维模型系统。
英文摘要：
The proton momentum distribution, accessible by deep inelastic neutron scattering, is a very sensitive probe of the potential of mean force experienced by the protons in hydrogen-bonded systems. In this work we introduce a novel estimator for the end to end distribution of the Feynman paths, i.e. the Fourier transform of the momentum distribution. In this formulation, free particle and environmental contributions factorize. Moreover, the environmental contribution has a natural analogy to a free energy surface in statistical mechanics, facilitating the interpretation of experiments. The new formulation is not only conceptually but also computationally advantageous. We illustrate the method with applications to an empirical water model, ab-initio ice, and one dimensional model systems.
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