Restricted Configuration Path integral Monte Carlo for warm dense matter
ORAL
Abstract
Quantum Monte Carlo is the most accurate method for simulating the homogeneous electron gas under warm dense matter conditions [T. Dornheim et al., Phys. Reports 744, 1-86 (2018)] However, due to the notorious fermion sign problem, previous ab initio approaches were restricted to temperatures above half the Fermi temperature, i.e. $\Theta=k_BT/E_F \ge 0.5$. Also, the method of choice for the degenerate Fermi gas -- configuration path integral Monte Carlo (CPIMC) [T. Schoof et al., Contrib. Plasma Phys. 51, 687 (2011)] -- is restricted to high density, i.e. $r_s=\bar r/a_B \le 1$. Here, we construct two new approximations -- RCPIMC and RCPIMC+ -- that neglect some classes of Monte Carlo updates. While RCPIMC+ reduces the sign problem, RPCIMC completely eliminates it, at the price of a systematic error. We investigate the magnitude of the errors by comparing new finite size corrected [T. Dornheim et al., Phys. Rev. Lett. 117, 156403 (2016)] simulations to the parametrization [S. Groth et al., Phys. Rev. Lett. 115, 135001(2017)]. As a result we conclude that RCPIMC+ allows for accurate simulations of thermodynamic properties (deviations of less than $1\%$) at least up to $r_s = 3$ and $0.05 \le \Theta \le 0.3$, significantly extending the range of CPIMC.
*This work has been supported by the Deutsche Forschungsgemeinschaft via grants BO1366/15 and by the HLRN via grants shp00023 and shp00015 for computing time.
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