Work

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

Year: 2025

Type: article

Abstract: 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 applications. The workhorse of warm dense matter theory is thermal density functional theory (DFT), which, however, suffers from two limitations: (i) its accuracy can depend on the utilized exchange–correlation 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 See(q, ω) with static DFT results for the density response. This allows us to estimate the electron–electron static structure factor See(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.

Source: Matter and Radiation at Extremes

DOI: 10.1063/5.0297301