热稠密物质的对势及其在铝和铍中X射线汤姆逊散射中的应用
Pair potentials for warm dense matter and their application to x-ray Thomson scattering in aluminum and beryllium
摘要：
超快激光实验产生了越来越可靠的关于温暖致密物质的数据，但它们的解释需要理论模型。我们采用了一个有效的密度泛函中性赝原子超网链（NPA-HNC）模型的准确性相媲美从头计算模拟，并提供了第一性原理赝势和对势的温暖致密的物质。它避免了使用（i）特别核心排斥模型和（ii）“汤川屏蔽”，和（iii）不需要假设离子电子热平衡。计算的X射线汤姆逊散射（XRTS）光谱的铝和铍进行了比较，最近的实验和密度泛函理论分子动力学（DFT-MD）模拟。NPA-HNC的结构因子、压缩系数、声子和电导率与DFT-MD结果吻合较好，而Yukawa屏蔽给出了误导性的结果。两个实验的XRTS数据的分析，使用两个温度的准平衡模型，支持计算其温度弛豫时间。
英文摘要：
Ultrafast laser experiments yield increasingly reliable data on warm dense matter, but their interpretation requires theoretical models. We employ an efficient density functional neutral-pseudoatom hypernetted-chain (NPA-HNC) model with accuracy comparable to ab initio simulations and which provides first-principles pseudopotentials and pair-potentials for warm-dense matter. It avoids the use of (i) ad hoc core-repulsion models and (ii) "Yukawa screening", and (iii) need not assume ionelectron thermal equilibrium. Computations of the x-Ray Thomson scattering (XRTS) spectra of aluminum and beryllium are compared with recent experiments and with density-functional-theory molecular-dynamics (DFT-MD) simulations. The NPA-HNC structure factors, compressibilities, phonons and conductivities agree closely with DFT-MD results, while Yukawa screening gives misleading results. The analysis of the XRTS data for two of the experiments, using two-temperature quasi-equilibrium models, is supported by calculations of their temperature relaxation times.
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