论文标题
评估杂交交换功能的准确性,用于温度致密电子的密度响应
Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons
论文作者
论文摘要
我们评估了Kohn-Sham-Sham密度函数理论(KS-DFT)在与谐波扰动的电子气体中,在Kohn-Sham-Sham密度函数理论(KS-DFT)中,在Kohn-SHAM密度函数理论(KS-DFT)中评估了共同混合交换 - 功能(XC)函数(PBE0,PBE0,PBE0-1/3,HSE06,HSE03和B3LYP)的准确性。由激光诱导的压缩和加热在实验室中产生,温暖的密集物质是一种物质状态,在白色矮人和行星室内也发生。我们认为外部场在各种波数中引起的弱和强度的密度不均匀程度。我们通过与精确的量子蒙特卡洛结果进行比较来执行误差分析。在弱扰动的情况下,我们报告了静态线性密度响应函数和静态XC内核,在金属密度的基础密度下,对于退化地基态极限和在电子费米温度下的部分退化。总体而言,当使用PBE0,PBE0-1/3,HSE06和HSE03功能与先前报道的PBE,PBE,PBE,PBESOL,LDA,AM05和SCAN功能相比,我们观察到部分退化的密度响应改善了部分变性。另一方面,B3LYP在考虑的系统中表现不佳。加上减少自我交流误差,这似乎是HSE03功能在WDM条件下铝和液体氨的实验数据的相对成功的基本原理。
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant for the challenging conditions of warm dense matter. Generated by laser-induced compression and heating in the laboratory, warm dense matter is a state of matter that also occurs in white dwarfs and planetary interiors. We consider both weak and strong degrees of density inhomogeneity induced by the external field at various wavenumbers. We perform an error analysis by comparing to exact quantum Monte-Carlo results. In the case of a weak perturbation, we report the static linear density response function and the static XC kernel at a metallic density for both the degenerate ground-state limit and for partial degeneracy at the electronic Fermi temperature. Overall, we observe an improvement in the density response for partial degeneracy when the PBE0, PBE0-1/3, HSE06, and HSE03 functionals are used compared to the previously reported results for the PBE, PBEsol, LDA, AM05, and SCAN functionals; B3LYP, on the other hand, does not perform well for the considered system. Together with the reduction of self-interaction errors, this seems to be the rationale behind the relative success of the HSE03 functional for the description of the experimental data on aluminum and liquid ammonia at WDM conditions.