The solid-to-liquid phase transition for krypton and xenon is studied by means of parallel-tempering Monte Carlo simulations based on an accurate description of the atomic interactions within a many-body ansatz using relativistic coupled-cluster theory. These high-level data were subsequently fitted to computationally efficient extended Lennard-Jones and extended Axilrod-Teller-Muto types of interaction potentials. Solid-state calculations demonstrate that the many-body decomposition of the interaction energy converges well for the heavier rare gas solids, leading to solid-state properties in good agreement with experiment. The results show that it suffices to include two- and three-body interactions only for the melting simulation. The melting of the bulk is simulated for cells with cubic periodic boundary conditions, as well as within a finite cluster approach. For the latter, melting of spherical magic number clusters with increasing cluster size is studied, and the melting temperatures are obtained from extrapolation to the bulk. The calculated melting temperatures for the cluster extrapolation (the periodic approach values corrected for superheating are set in parentheses) are $T_m=113.7$ K (110.9 K) and $T_m=160.8$ K (156.1 K) for krypton and xenon, respectively. Both are in very good agreement with corresponding experimental values of 115.75 and 161.40 K.

中文翻译：

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基于多体相对论耦合簇相互作用势的k和氙第一原理熔化

parallel和氙的固-液相转变是通过平行回火蒙特卡罗模拟研究的，该模拟基于相对论耦合簇理论对多体ansatz中原子相互作用的精确描述。随后将这些高级数据拟合到计算效率高的Lennard-Jones和扩展的Axilrod-Teller-Muto类型的相互作用势中。固态计算表明，对于较重的稀有气体固体，相互作用能的多体分解收敛良好，从而导致固态性质与实验吻合良好。结果表明，仅对于熔融模拟就包括两体和三体相互作用就足够了。对于具有立方周期性边界条件的单元，模拟了块体的熔化，以及在有限聚类方法中。对于后者，研究了随着簇大小增大而球形幻数簇的熔化，并通过外推法获得了熔化温度。群集外推的计算出的熔化温度（括号中设置了为过热校正的周期性逼近值）${Ť}_{米}=113.7$ K（110.9 K）和 ${Ť}_{米}=160.8$ k和氙分别为K（156.1 K）。两者与115.75和161.40 K的相应实验值非常吻合。