精确交换优化的有效势和稳定的团簇的自压缩
Exact exchange optimized effective potential and self-compression of stabilized jellium clusters
摘要：
在本工作中，我们采用纯交换优化有效势对稳定的自压缩Jeltron模型中简单金属团簇的密度泛函Kohn-Sham方程进行了自洽计算.对Al、Li、Na、K和Cs的闭壳层团簇的计算结果表明，在$N=$为2、8、18、20、34和40的情况下，团簇比局域自旋密度近似下压缩了3%。另一方面，在LSDA中，忽略相关性导致收缩1.4%。
英文摘要：
In this work, we have used the exchange-only optimized effective potential in the self-consistent calculations of the density functional Kohn-Sham equations for simple metal clusters in stabilized jellium model with self-compression. The results for the closed-shell clusters of Al, Li, Na, K, and Cs with $N=$2, 8, 18, 20, 34, and 40 show that the clusters are 3% more compressed here than in the local spin density approximation. On the other hand, in the LSDA, neglecting the correlation results in a contraction by 1.4%.
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