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

Autor:	Suryanarayana, Phanish, Bhardwaj, Arpit, Jing, Xin, Pask, John E.
Rok vydání:	2023
Předmět:	Physics - Computational Physics Physics - Plasma Physics
Druh dokumentu:	Working Paper
Popis:	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 (PIMC) benchmarks, while having significantly smaller error bars and smoother data, demonstrating the fidelity of DFT for the study of WDM and HDM. Comment: 6 pages, 1 figure, 1 table
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2308.08132 Zobrazit plný text záznamu View this record from Arxiv