We present a method to obtain Hugoniot from model calculations based on density functional theory, and apply the method to aluminum Hugoniot. Technological advances have extended the experimental research of high energy density physics, and call for quantitative theoretical analysis. However, direct computation of Hugoniot from density functional theory is very difficult. We propose two step calculations of Hugoniot from density functional theory. The first step is molecular dynamics simulations with an ambient temperature for electrons. The second step is total energy calculations of a crystal with desired high temperatures for electrons and with the ambient temperature for electrons. We treated the semicore 2s and 2p electrons of aluminum as valence electrons only for the total energy calculations of the aluminum crystal. The aluminum Hugoniot from our model calculations is in excellent agreement with available experimental data and the previous density functional theory calculations in the literature.

我们提出了一种基于密度泛函理论从模型计算中获得Hugoniot的方法，并将该方法应用于铝Hugoniot。技术的进步扩展了高能量密度物理学的实验研究，并呼吁进行定量的理论分析。但是，从密度泛函理论直接计算Hugoniot非常困难。我们从密度泛函理论提出了两步计算Hugoniot的方法。第一步是在电子的环境温度下进行分子动力学模拟。第二步是计算具有期望的电子高温和电子的环境温度的晶体的总能量。我们将半核心2 s和2 p铝的价电子仅用于计算铝晶体的总能量。根据我们的模型计算得出的铝Hugoniot与现有的实验数据和文献中先前的密度泛函理论计算非常吻合。