The dielectric constant (DC) is one of the key properties for detection of threat materials such as Improvised Explosive Devices (IEDs). In the present paper, the density functional theory (DFT) as well as ab-initio approaches are used to explore effective methods to predict dielectric constants of a series of 12 energetic materials (EMs) for which experimental data needed to experimentally determine the dielectric constant (refractive indices) are available. These include military grades energetic materials, nitro and peroxide compounds, and the widely used nitroglycerin. Ab-initio and DFT calculations are conducted. In order to calculate dielectric constant values of materials, potential DFT functional combined with basis sets are considered for testing. Accuracy of the calculations are compared to experimental data listed in the scientific literature, and time required for calculations are both evaluated and discussed. The best functional/basis set combinations among those tested are CAM-B3LYP and AUG-cc-pVDZm, which provide great results, with accuracy deviations below 5% when calculated results are compared to experimental data.

介电常数 (DC) 是检测威胁材料（例如简易爆炸装置 (IED)）的关键特性之一。在本文中，密度泛函理论 (DFT) 以及 ab-initio 方法用于探索预测一系列 12 种含能材料 (EM) 介电常数的有效方法，这些材料需要实验数据来实验确定介电常数（折射率）可用。其中包括军用级含能材料、硝基和过氧化物化合物以及广泛使用的硝酸甘油。进行从头算和 DFT 计算。为了计算材料的介电常数值，考虑了潜在的 DFT 泛函结合基组进行测试。将计算的准确性与科学文献中列出的实验数据进行比较，并评估和讨论计算所需的时间。测试中最好的功能/基础集组合是 CAM-B3LYP 和 AUG-cc-pVDZm，它们提供了很好的结果，当计算结果与实验数据进行比较时，精度偏差低于 5%。