The ab initio molecular dynamics (AIMD) based on finite-temperature Kohn-Sham density functional theory (FT-KS-DFT) is a reliable and valuable tool for obtaining quantitative information on warm dense matter (WDM). The requirement to reach to the thermodynamic limit poses a computational challenge in FT-KS-DFT calculations since it scales cubically with system size and with the temperature. In...
Warm dense matter has been the subject of many studies due to its importance in various applications such as the interior of gas giants and exoplanets, inertial confinement fusion, and ablation of metals. Ongoing and upcoming experimental campaigns in large-scale facilities around the globe rely on numerical simulations on the electronic structure level. In that regard, density functional...
Density functional theory (DFT) is routinely used to study matter at ambient and extreme conditions. Studying matter at extreme conditions is computationally expensive, since the degrees of freedom and consequently the configurational space increases concurrently with increasing temperature and pressure. Machine learning-based interatomic potentials (ML-IAP) provide a feasible solution to...
