Bremen 2017 – wissenschaftliches Programm
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P: Fachverband Plasmaphysik
P 12: Theory and Modelling I
P 12.1: Poster
Dienstag, 14. März 2017, 16:30–18:30, HS Foyer
Ab Initio Quantum Monte Carlo Simulation of the Warm Dense Electron Gas — Tobias Dornheim1, Simon Groth1, •Travis Sjostrom2, and Michael Bonitz1 — 1Christian-Albrechts-Universität zu Kiel, D-24098 Kiel, Germany — 2Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA
The uniform electron gas (UEG) at finite temperature is of high interest for warm dense matter research, most notably as an input for thermal density functional theory. Until recently, the most accurate data [1] had been obtained using Quantum Monte Carlo (QMC) in the fixed node approximation (RPIMC) and by subsequently extrapolating the results for the finite model system to the thermodynamic limit (TDL) by adding a finite-size correction. However, the quality of these results has been called into question: (I) RPIMC constitutes an uncontrolled approximation that induced errors of ∼10% for the finite model system [2] and (II) the employed finite-size correction is only appropriate in parts of the warm dense regime. Here we show how to perform ab initio QMC simulations of the UEG without the fixed node approximation [3] and present a new approach to subsequently extrapolate the results to the TDL without any systematic errors [4].
E. Brown et al., PRL 110, 146405 (2013)
T. Schoof et al., PRL 115, 130402 (2015)
T. Dornheim et al., PRB 93, 205134 (2016)
T. Dornheim et al., PRL 117, 156403 (2016)
Supported by DFG project BO1366-10 and via SFB TR-24 Project
No. A9.