Permutation blocking path integral Monte Carlo approach to the uniform electron gas at finite temperature

被引:63
作者
Dornheim, Tobias [1 ]
Schoof, Tim [1 ]
Groth, Simon [1 ]
Filinov, Alexey [1 ,2 ]
Bonitz, Michael [1 ]
机构
[1] Univ Kiel, Inst Theoret Phys & Astrophys, D-24098 Kiel, Germany
[2] RAS, Joint Inst High Temp, Moscow 125412, Russia
关键词
RANGED COULOMB FORCES; DENSE HYDROGEN; COMPUTER-SIMULATION; SIGN PROBLEM; SYSTEMS; EQUATION; STATE; COMPUTATION; MATRIX; PLASMA;
D O I
10.1063/1.4936145
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The uniform electron gas (UEG) at finite temperature is of high current interest due to its key relevance for many applications including dense plasmas and laser excited solids. In particular, density functional theory heavily relies on accurate thermodynamic data for the UEG. Until recently, the only existing first-principle results had been obtained for N = 33 electrons with restricted path integral Monte Carlo (RPIMC), for low to moderate density, r(s) = (r) over bar /a(B) greater than or similar to 1. These data have been complemented by configuration path integral Monte Carlo (CPIMC) simulations for r(s) <= 1 that substantially deviate from RPIMC towards smaller rs and low temperature. In this work, we present results from an independent third method-the recently developed permutation blocking path integral Monte Carlo (PB-PIMC) approach [T. Dornheim et al., New J. Phys. 17, 073017 (2015)] which we extend to the UEG. Interestingly, PB-PIMC allows us to perform simulations over the entire density range down to half the Fermi temperature (theta = k(B)T/E-F = 0.5) and, therefore, to compare our results to both aforementioned methods. While we find excellent agreement with CPIMC, where results are available, we observe deviations from RPIMC that are beyond the statistical errors and increase with density. (C) 2015 AIP Publishing LLC.
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页数:8
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