The uniform electron gas at high temperatures: ab initio path integral Monte Carlo simulations and analytical theory


The uniform electron gas at high temperatures: ab initio path integral Monte Carlo simulations and analytical theory

Dornheim, T.; Vorberger, J.; Moldabekov, Z.; Röpke, G.; Kraeft, W.-D.

We present extensive new ab initio path integral Monte Carlo (PIMC)
simulations of the uniform electron gas (UEG) in the high-temperature regime,
8 ≤ θ = kBT /EF ≤ 128. This allows us to study the convergence of different
properties towards the classical limit. In particular, we investigate the classical relation
between the static structure factor S(q) and the static local field correction G(q),
which is only fulfilled at low densities. Moreover, we compare our new results for
the interaction energy to the parametrization of the UEG by Groth et al. [PRL 119,
135001 (2017)], which interpolates between PIMC results for θ ≤ 8 and the Debye-
H ̈uckel limit, and to higher order analytical virial expansions. Finally, we consider the
momentum distribution function n(q) and find an interaction-induced increase in the
occupation of the zero-momentum state even for θ & 32. All PIMC data are freely
available online, and can be used as input for improved parametrizations and as a
rigorous benchmark for approximate methods.

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Permalink: https://www.hzdr.de/publications/Publ-34420
Publ.-Id: 34420