团簇分配法：固体密度矩阵的测定及其与X射线实验的比较
A cluster partitioning method: determination of density matrices of solids and comparison with X-ray experiments
摘要：
在本文中，我们表明，1-电子的性质，如康普顿配置文件和晶体的结构因子，可以渐近检索通过基于集群的计算，其次是一个适当的分区的1-电子约化密度矩阵（1 RDM）。这种方法，概念上简单，检查相对于绝缘体和共价晶体的位置和动量空间同时。将计算限制到小的簇进一步使得能够公平地描述离子化合物中的局部相关效应，这改善了康普顿轮廓和结构因子与它们的实验确定的对应物。
英文摘要：
In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced density matrix (1RDM). This approach, conceptually simple, is checked with respects to both position and momentum spaces simultaneously for insulators and a covalent crystal. Restricting the calculations to small clusters further enables a fair description of local correlation effects in ionic compounds, which improves both Compton profiles and structure factors vs. their experimentally determined counterparts.
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。
