Dornheim Tobias, Groth Simon, Vorberger Jan, Bonitz Michael
Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität zu Kiel, D-24098 Kiel, Germany.
Helmholtz-Zentrum Dresden-Rossendorf, D-01328 Dresden, Germany.
Phys Rev E. 2017 Aug;96(2-1):023203. doi: 10.1103/PhysRevE.96.023203. Epub 2017 Aug 14.
The static density response of the uniform electron gas is of fundamental importance for numerous applications. Here we employ the recently developed ab initio permutation blocking path integral Monte Carlo (PB-PIMC) technique [T. Dornheim et al., New J. Phys. 17, 073017 (2015)10.1088/1367-2630/17/7/073017] to carry out extensive simulations of the harmonically perturbed electron gas at warm dense matter conditions. In particular, we investigate in detail the validity of linear response theory and demonstrate that PB-PIMC allows us to obtain highly accurate results for the static density response function and, thus, the static local field correction. A comparison with dielectric approximations to our new ab initio data reveals the need for an exact treatment of correlations. Finally, we consider a superposition of multiple perturbations and discuss the implications for the calculation of the static response function.
均匀电子气的静态密度响应对于众多应用具有至关重要的意义。在此,我们采用最近开发的从头算置换阻塞路径积分蒙特卡罗(PB - PIMC)技术 [T. Dornheim等人,《新物理学杂志》17,073017(2015)10.1088/1367 - 2630/17/7/073017],对处于温稠密物质条件下的简谐扰动电子气进行广泛模拟。特别地,我们详细研究了线性响应理论的有效性,并证明PB - PIMC使我们能够获得静态密度响应函数以及静态局部场校正的高精度结果。将我们新的从头算数据与介电近似进行比较,揭示了精确处理相关性的必要性。最后,我们考虑多个扰动的叠加,并讨论其对静态响应函数计算的影响。