THE FORMULATION OF QUANTUM-STATISTICAL MECHANICS BASED ON THE FEYNMAN PATH CENTROID DENSITY .5. QUANTUM INSTANTANEOUS NORMAL-MODE THEORY OF LIQUIDS
THE FORMULATION OF QUANTUM-STATISTICAL MECHANICS BASED ON THE FEYNMAN PATH CENTROID DENSITY .5. QUANTUM INSTANTANEOUS NORMAL-MODE THEORY OF LIQUIDS
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DOI：
10.1063/1.468400
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发表时间：
1994-10-01
影响因子：
4.4
通讯作者：
VOTH, GA
中科院分区：
文献类型：
--
作者：
CAO, JS;VOTH, GA
利用量子统计力学中的费曼路径质心观点，将液体中瞬时简正模的概念推广到量子体系中。为了实现这一目标，变分二次近似的有效质心势重铸在一个一般的多维相空间形式。在有效的二次近似的上下文中，液体的速度自相关函数，然后可以预测的基础上的一组瞬时量子正常模式。代表性的应用，量子Lennard-Jones液体和量子粒子溶剂化的经典流体。量子有效声子谱导致这些系统的一些揭示性的观察和解释。
The concept of instantaneous normal modes in liquids is extended into the quantum regime using the Feynman path centroid perspective in quantum statistical mechanics. To accomplish this goal, the variational quadratic approximation for the effective centroid potential is recast in a general multidimensional phase space form. In the context of the effective quadratic approximation, the velocity autocorrelation functions of liquids can then be predicted based on a set of instantaneous quantum normal modes. Representative applications are presented for quantum Lennard-Jones liquids and a quantum particle solvated in a classical fluid. The quantum effective phonon spectrum leads to some revealing observations and interpretations for these systems.