优化有效势法及其在静态RPA关联中的应用
Optimized effective potential method and application to static RPA correlation
摘要：
优化有效势（OEP）方法是密度泛函理论中计算体系基态性质的一种很有前途的方法。然而，它并没有被广泛使用，因为它的计算成本相当高，而且在理论框架中仍然存在一些模糊性。为了克服这些问题，我们首先介绍了一种方法，加速OEP计划在一个静态RPA级相关功能。其次，Krieger-Li-Iafrate（KLI）近似被用来解决OEP方程。虽然看起来太粗糙，这种近似并没有降低描述的准确性的磁性过渡金属（铁，钴，镍）在这里检查，其磁性是相当敏感的相关效应。最后，我们重新制定了OEP方法，使其适用于直接RPA相关功能和其他更精确的功能。重点放在以下三点的讨论：i）在费米面的能级交叉被考虑; ii）本征值的变化在Kohn-Sham功能的正确处理;和iii）由此产生的OEP方程是不同于那些报道的日期。
英文摘要：
The optimized effective potential (OEP) method is a promising technique for calculating the ground state properties of a system within the density functional theory. However, it is not widely used as its computational cost is rather high and, also, some ambiguity remains in the theoretical framework. In order to overcome these problems, we first introduced a method that accelerates the OEP scheme in a static RPA-level correlation functional. Second, the Krieger-Li-Iafrate (KLI) approximation is exploited to solve the OEP equation. Although seemingly too crude, this approximation did not reduce the accuracy of the description of the magnetic transition metals (Fe, Co, and Ni) examined here, the magnetic properties of which are rather sensitive to correlation effects. Finally, we reformulated the OEP method to render it applicable to the direct RPA correlation functional and other, more precise, functionals. Emphasis is placed on the following three points of the discussion: i) Level-crossing at the Fermi surface is taken into account; ii) eigenvalue variations in a Kohn-Sham functional are correctly treated; and iii) the resultant OEP equation is different from those reported to date.
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