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Finite-size effects in the reconstruction of dynamic properties fromab initiopath integral Monte Carlo simulations
Physical Review E ( IF 2.2 ) Pub Date : 2020-12-01 , DOI: 10.1103/physreve.102.063301
Tobias Dornheim , Jan Vorberger

We systematically investigate finite-size effects in the dynamic structure factor S(q,ω) of the uniform electron gas obtained via the analytic continuation of ab initio path integral Monte Carlo data for the imaginary-time density–density correlation function F(q,τ). Using the recent scheme by Dornheim et al. [Phys. Rev. Lett. 121, 255001 (2018)], we find that the reconstructed spectra are not afflicted with any finite-size effects for as few as N=14 electrons both at warm dense matter (WDM) conditions and at the margins of the strongly correlated electron liquid regime. Our results further corroborate the high quality of our current description of the dynamic density response of correlated electrons, which is of high importance for many applications in WDM theory and beyond.

中文翻译:

从头至尾积分蒙特卡罗模拟重建动态特性的有限尺寸效应

我们系统地研究了动态结构因子中的有限尺寸效应 小号qω时间从密度到密度相关函数的从头算路径积分蒙特卡罗数据的解析连续获得的均匀电子气的分布Fqτ。使用Dornheim等人的最新方案[物理 牧师 121,255001(2018)]中,我们发现,对重构的频谱不与任何有限尺寸效应折磨为少至ñ=14电子既处于热致密物质(WDM)条件下,又处于强相关电子液体状态的边缘。我们的结果进一步证实了我们目前对相关电子的动态密度响应的描述的高质量,这对WDM理论及以后的许多应用都具有重要意义。
更新日期:2020-12-01
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