Accuracy of Kohn–Sham density functional theory for warm- and hot-dense matter equation of state

• DOI: 10.1063/5.0249729
• Publication Date: 2025-03-27T15:27:55Z
• Authors: Phanish Suryanara...; Arpit Bhardwaj; Xin Jing; Shashikant Kumar; John E. Pask

We study the accuracy of Kohn–Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with temperature-independent local/semilocal density functionals to determine the equations of state at compression ratios of 3x–7x and temperatures near 1 MK. We find very good agreement with path integral Monte Carlo benchmarks, while having significantly smaller error bars and smoother data, demonstrating the accuracy of DFT for the study of WDM and HDM at such conditions. In addition, using a Δ-machine learned force field scheme, we confirm that the DFT results are insensitive to the choice of exchange-correlation functional, whether local, semilocal, or nonlocal.