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

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arxiv 2308.08132 v2 pith:EQFUWNVT submitted 2023-08-16 physics.comp-ph physics.plasm-ph

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

classification physics.comp-ph physics.plasm-ph
keywords accuracydensityfunctionalhot-densekohn-shamlocalmattersemilocal
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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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 $\Delta$-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.

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