Meta-GGA exchange-correlation free energy density functional to increase the accuracy of warm dense matter simulations
Meta-GGA exchange-correlation free energy density functional to increase the accuracy of warm dense matter simulations
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DOI：
10.1103/physrevb.105.l081109
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发表时间：
2022-02
影响因子：
3.7
通讯作者：
V. Karasiev;D. Mihaylov;S. Hu
中科院分区：
文献类型：
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作者：
V. Karasiev;D. Mihaylov;S. Hu
高能量密度物理学包括一个复杂的暖密物质（warm-dense-matter，WDM）状态域，其特征是温度升高（从几个电子伏特到几百个电子伏特），压力达到1毫巴或更高。状态方程、输运和描述可能相变的光学性质的准确知识（例如，绝缘体到金属的转变）在行星科学、天体物理学和惯性约束聚变中起着重要的作用。1-6目前，绝大多数WDM和高能量密度等离子体的密度泛函理论（DFT）模拟使用零温度（基态）交换相关（XC）泛函，而没有显着的温度依赖性，这是由凝聚态物理和量子化学社区开发的，导致忽略热XC效应和预测的准确性下降。只有在不超过费米温度的十分之几的低电子温度下，或者在XC对总自由能的贡献可以忽略不计的高温极限下，才有理由使用基态XC泛函。7-10与温度相关的Karasiev-Sjostrom-Dufty-Trickey（KSDT）11局域密度近似（LDA）的最新进展（参见参考文献12中的校正参数组corrKSDT），广义梯度近似（GGA）型XC泛函“KDT 16”（参考文献12），和热混合动力装置KDT 0 - 13已经表明，热XC效应对于提高极端条件下模拟的准确性是非常重要的并且与标准零温度Perdew-Burke-Ernzerhof（PBE）14计算相比，改进了与实验测量的一致性。提高热GGA整体精度的途径
High-energy-density physics includes a complicated warm-dense-matter (WDM) domain of state conditions that is characterized by elevated temperatures (from few to hundreds of eV) and pressures to 1 Mbar or greater. Accurate knowledge of equation of state, transport, and optical properties describing possible phase transitions (e.g., insulator-to-metal transition) across a warm dense regime plays an important role in planetary science, astrophysics, and inertial confinement fusion. 1–6 Currently, the vast majority of density-functional-theory (DFT) simulations of WDM and high-energy-density plasmas use the zero-temperature (ground-state) exchange-correlation (XC) functionals without explicit temperature dependence, which were developed by the condensed-matter physics and quantum chemistry communities, leading to neglect of thermal XC effects and degraded accuracy of predictions. The use of a ground-state XC functional is justified only at low electronic temperatures not exceeding a few tenths of the Fermi temperature or in the high-temperature limit when the XC contribution to the total free energy is negligible. 7–10 Recent development of the temperature-dependent Karasiev–Sjostrom–Dufty–Trickey (KSDT) 11 local-density approximation (LDA) (see Ref. 12 for the corrected set of parameters corrKSDT), the generalized gradient approximation (GGA)–type XC functional “KDT16” (Ref. 12), and the thermal hybrid KDT0 13 have shown that thermal XC effects are very important to increasing the accuracy of simulations at extreme conditions and improving agreement with experimental measurements as compared to the standard zero-temperature Perdew–Burke–Ernzerhof (PBE) 14 calculations. The way to improve overall accuracy of the thermal GGA