钠团簇范德华系数C $_{6}$的球形凝胶本底模型和全电子从头计算方法的比较
Comparison of van der Waals coefficient C$_{6}$ of sodium clusters obtained via spherical jellium background model and all-electron ab-initio method
摘要：
本文采用含时密度泛函理论中的全电子\textit{ab initio}方法和球结本底模型计算了含2 - 20个偶数原子的钠原子团簇的长程偶极-偶极色散系数（vanderWaals系数）$C_{6}$。色散系数通过Casimir-Polder关系得到。所有的计算都是在局域密度近似下进行的。这两组结果进行了比较，以评估基于结果的准确性，并确定簇的详细离子结构对范德华系数的影响。
英文摘要：
In this paper we employ two distinct approaches - all-electron \textit{ab initio} method and the spherical jellium background model- within time dependent density functional theory to calculate the long range dipole-dipole dispersion coefficient (van der Waals coefficient) $C_{6}$ of sodium atom clusters containing even number of atoms ranging from 2 to 20 atoms. The dispersion coefficients are obtained via Casimir-Polder relation. All the calculations are carried out with local density approximation for exchange-correlation energy functional. These two sets of results are compared to assess the accuracy of jellium based results and to ascertain the effect of detail ionic structure of the clusters on the van der Waals coefficient.
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