Density functional theory calculations with plane-wave basis sets are often used for theoretical investigations of solid materials; nevertheless, analysis techniques for open shell structures are insufficient. In this study, we established an electron density-based estimation scheme for the diradical character (y). The values estimated by the proposed and conventional schemes are consistent. Additionally, the estimated y values are qualitatively the same as the experimentally obtained values, and the values obtained using plane-wave and atom-centred basis sets are equal.

中文翻译：

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基于电子密度的双自由基特征估计：DFT /平面波计算的简便方案

带有平面波基集的密度泛函理论计算通常用于固体材料的理论研究。然而，用于开壳结构的分析技术是不够的。在这项研究中，我们为双自由基特征（y）建立了基于电子密度的估计方案。提议的方案和常规方案估计的值是一致的。另外，估计的y值在质量上与实验获得的值相同，并且使用平面波和原子中心基集获得的值相等。