论文标题
有限温度交换相关效应对氢的影响
Influence of finite temperature Exchange-Correlation effects in Hydrogen
论文作者
论文摘要
我们使用密度功能分子动力学（DFT-MD）来研究有限温度交换相关（XC）在氢气中的影响。使用Kohn-Sham方法，系统的XC能量，$ e_ {xc}（r_ {s}）$由XC自由能$ f_ {xc}（r_ {s}（r_ {s}，θ）$在局部密度近似（lda）内基于参数式途径集成莫特（pim）atte at and path the at in the local密度近似（lda）at and and pot y mationt at at at pot y mationt at at at at at at at at at at at at at at at at at at at at at at at pim pim pim carlo（pim pim） （WDM）条件。我们观察到与常规LDA形式相比，金属 - 绝缘体转变区域的状态方程（EO）的变化微不足道的变化，而在重要的WDM制度中，观察到T $> $ 10000 K的显着变化。因此，我们的结果进一步证实了WDM系统DFT模拟的温度依赖性XC功能的需求。此外，我们提出了电子液体状态中氢气EOS的第一个有限温度的DFT结果，最高$ r_ {s} = 14 $，并找到热XC效应的剧烈影响（约合20美元\％$），与WDM相比，在较低的温度下显现出来。我们希望我们的结果对于除DFT以外的许多应用，例如量子流体动力学和天体物理模型都很重要。
We use density functional molecular dynamics (DFT-MD) to study the effect of finite temperature exchange-correlation (xc) in Hydrogen. Using the Kohn-Sham approach, the xc energy of the system, $E_{xc}(r_{s})$ is replaced by the xc free energy $f_{xc}(r_{s},Θ)$ within the local density approximation (LDA) based on parametrized path integral Monte Carlo (PIMC) data for the uniform electron gas (UEG) at warm dense matter (WDM) conditions. We observe insignificant changes in the equation of state (EOS) at the region of metal-insulator transition compared to the regular LDA form, whereas significant changes are observed for T$>$10000 K, i.e., in the important WDM regime. Thus, our results further corroborate the need for temperature-dependent xc functionals for DFT simulations of WDM systems. Moreover, we present the first finite-temperature DFT results for the EOS of Hydrogen in the electron liquid regime up to $r_{s}=14$ and find a drastic impact (about $20\%$) of thermal xc effects, which manifests at lower temperatures compared to WDM. We expect our results to be important for many applications beyond DFT, like quantum hydrodynamics and astrophysical models.
