Ne_（38）团簇的热力学和平衡结构：量子力学与经典力学
Thermodynamics and equilibrium structure of Ne_38 cluster: Quantum Mechanics versus Classical
摘要：
研究了经典LJ_（38）和量子Ne_（38）Lennard-Jones团簇的平衡性质。量子模拟使用路径积分蒙特卡罗（PIMC）和最近开发的变分高斯波包蒙特卡罗（VGW-MC）方法。在并行回火框架中实现了PIMC和经典MC仿真。采用VGW方法对Ne_（38）的低能态进行了定位和表征，并通过PIMC计算对低能态进行了修正。与经典的情况不同，Ne_（38）的基态是类液体结构。在几个能量低于两个对称态（O_h和C_5v）的类液体态中，最低的两个态在至少两个经典的局部极小点处表现出较强的离域性.由于对称结构在Ne_38的热力学中不起重要作用，因此量子热容是一个没有特征的曲线，表明没有任何结构转变。两种方法，VGW和PIMC之间的良好协议，得到。
英文摘要：
The equilibrium properties of classical LJ_38 versus quantum Ne_38 Lennard-Jones clusters are investigated. The quantum simulations use both the Path-Integral Monte-Carlo (PIMC) and the recently developed Variational-Gaussian-Wavepacket Monte-Carlo (VGW-MC) methods. The PIMC and the classical MC simulations are implemented in the parallel tempering framework. The VGW method is used to locate and characterize the low energy states of Ne_38, which are then further refined by PIMC calculations. Unlike the classical case, the ground state of Ne_38 is a liquid-like structure. Among the several liquid-like states with energies below the two symmetric states (O_h and C_5v), the lowest two exhibit strong delocalization over basins associated with at least two classical local minima. Because the symmetric structures do not play an essential role in the thermodynamics of Ne_38, the quantum heat capacity is a featureless curve indicative of the absence of any structural transformations. Good agreement between the two methods, VGW and PIMC, is obtained.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
