Density dependence of excess electronic ground-state energies in simple atomic fluids
Density dependence of excess electronic ground-state energies in simple atomic fluids
复制标题
简单原子流体中过量电子基态能量的密度依赖性
DOI：
10.1063/1.463138
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发表时间：
1992
影响因子：
4.4
通讯作者：
G. Martyna
中科院分区：
文献类型：
--
作者：
Brian Space;D. Coker;Zhihua Liu;B. Berne;G. Martyna
使用流体氦、氩和氙中的模型电子原子赝势计算了作为溶剂密度的函数的过量电子E0的基态能量。E0是实验上可测量的光电导阈值V0的下限。证明了电子-分子相互作用赝势描述的非唯一性。我们发现，当包括多体极化效应时，我们计算的E0结果与实验V0值非常一致，表明导带能量在这些可极化流体的广泛密度范围内接近基态能量。如果忽略极化相互作用的多体性质，基态能量会显著偏离V0结果，这突出了准确处理多体极化相互作用的重要性。它表明，平均场理论的极化给出了大量的协议与完整的多体计算。这使我们能够介绍...
The ground‐state energies of an excess electron E0 as a function of solvent density are computed using model electron–atom pseudopotentials in fluid helium, argon, and xenon. E0 is a lower bound to the experimentally measurable threshold to photoconductivity, V0. The nonuniqueness of the pseudopotential description of electron–molecule interactions is demonstrated. We find that when many‐body polarization effects are included, our calculated E0 results are in close agreement with experimental V0 values indicating that the conduction‐band energy lies close to the ground‐state energy across a broad range of densities in these polarizable fluids. If the many‐body nature of the polarization interaction is ignored the ground‐state energies deviate significantly from the V0 results highlighting the importance of accurate treatment of many‐body polarization interactions. It is shown that a mean‐field theory of polarization gives substantial agreement with full many‐body calculations. This allows us to introduce ...