标题： 从密度响应到电子关联的冷稠密氢的从头算密度泛函理论方法 显示英文标题

标题： Ab initio density functional theory approach to warm dense hydrogen: from density response to electronic correlations

摘要： 了解温稠密氢的性质对于建模致密天体以及理解和进一步优化惯性约束聚变（ICF）应用至关重要。 温稠密物质理论的主要工具是热密度泛函理论（DFT），然而，它存在两个限制：（i）其准确性取决于所使用的交换-相关（XC）泛函，而该泛函必须被近似处理，（ii）它通常仅限于单电子性质，如密度分布。 在这里，我们提出了一种新的假设，将时间依赖的DFT对动态结构因子$S_{ee}(\mathbf{q},\omega)$的结果与静态DFT对密度响应的结果相结合。 这使我们能够在广泛的密度和温度范围内高精度地估算温稠密氢的电子-电子静态结构因子$S_{ee}(\mathbf{q})$。 除了对温稠密物质研究的价值外，我们的工作还为未来在DFT框架内专门研究电子关联开辟了新的途径，适用于多种应用。 显示英文摘要

摘要： Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense matter theory is given by thermal density functional theory (DFT), which, however, suffers from two limitations: (i) its accuracy can depend on the utilized exchange--correlation (XC) functional, which has to be approximated and (ii) it is generally limited to single-electron properties such as the density distribution. Here, we present a new ansatz combining time-dependent DFT results for the dynamic structure factor $S_{ee}(\mathbf{q},\omega)$ with static DFT results for the density response. This allows us to estimate the electron--electron static structure factor $S_{ee}(\mathbf{q})$ of warm dense hydrogen with high accuracy over a broad range of densities and temperatures. In addition to its value for the study of warm dense matter, our work opens up new avenues for the future study of electronic correlations exclusively within the framework of DFT for a host of applications.