3 years ago

The Uniform Electron Gas at Warm Dense Matter Conditions.

Simon Groth, Michael Bonitz, Tobias Dornheim

We review the uniform electron gas (UEG) at finite temperature and over a broad density range relevant for warm dense matter (WDM) applications. We provide an overview of different simulation techniques, focusing on recent developments in the dielectric formalism and quantum Monte Carlo (QMC). Our primary focus is on two novel QMC methods: Permutation blocking path integral MC (PB-PIMC) and configuration PIMC (CPIMC). In fact, a combination of PB-PIMC and CPIMC has allowed for a highly accurate description of the warm dense UEG over a broad density-temperature range. We are able to effectively avoid the notorious fermion sign problem, without invoking uncontrolled approximations such as the fixed node approximation. Furthermore, a new finite-size correction scheme is presented that makes it possible to treat the UEG in the thermodynamic limit without loss of accuracy. In addition, we in detail discuss the construction of a parametrization of the exchange-correlation free energy that provides a complete description of the UEG and is of crucial importance as input for the simulation of real WDM applications. Further, we test previous theories, including restricted PIMC, finite-temperature Green functions, the classical mapping by Perrot and Dharma-wardana, and various dielectric methods such as the random phase approximation, or the Singwi-Tosi-Land-Sj\"olander, Vashishta-Singwi and the recent Tanaka scheme for the local field correction. Thus, for the first time, thorough benchmarks of important approximation schemes regarding various quantities such as different energies, in particular the exchange-correlation free energy, and the static structure factor, are possible. Finally, we outline a way how to rigorously extend our QMC studies to the inhomogeneous electron gas and present first ab initio data for the static density response and for the static local field correction.

Publisher URL: http://arxiv.org/abs/1801.05783

DOI: arXiv:1801.05783v1

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