The extended first-principles molecular dynamics (Ext. FPMD) model introduced by Shen Zhang et al. has been implemented within the ab initio DFT software package ABINIT and is now publicly available. This model allows performing quantum molecular dynamics simulations (QMD) at high temperatures bypassing the well-known orbitals wall. QMD simulations can be done smoothly in the full range of temperatures from cold condensed matter to hot plasmas (>100 eV) passing by the warm dense matter regime. At high temperature, a minimum of Kohn-Sham orbitals is kept, allowing for deep ionization effects to manifest, such as the Schottky anomaly of the specific heat, in contrast with orbital-free approaches for which this effect is absent. Using the new 9.6 ABINIT version, we present extensive simulations of boron along isochores, from a few Kelvins to thousands of eVs, in the Gigabar regime and construct a table. The Hugoniot curve is found in close agreement with the FPEOS model, for a much lower computational intensity. An ionization analysis, deduced from the pressure or from the structure, emphasizes the crucial contribution of the very deep 1s shell in the maximum compression regime.

中文翻译：

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热致密硼的扩展第一性原理分子动力学模拟：状态方程和电离

Shen Zhang 等人介绍的扩展第一性原理分子动力学 (Ext. FPMD) 模型。已在 ab initio DFT 软件包 ABINIT 中实施，现已公开可用。该模型允许在高温下绕过众所周知的轨道壁进行量子分子动力学模拟 (QMD). QMD 模拟可以在从冷凝聚态物质到热等离子体 (>100 eV) 的整个温度范围内顺利完成，通过温暖的致密物质状态。在高温下，保持最小的 Kohn-Sham 轨道，允许出现深度电离效应，例如比热的肖特基异常，与不存在这种效应的无轨道方法形成对比。使用新的 9.6 ABINIT 版本，我们在 Gigabar 状态下沿着等容线对硼进行了广泛的模拟，从几开尔文到数千 eV，并构建了一个表格。发现 Hugoniot 曲线与 FPEOS 模型非常一致，计算强度要​​低得多。从压力或结构推导出的电离分析强调了非常深的 1 s的关键贡献壳处于最大压缩状态。