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Comparison of second-order orbital-dependent DFT correlation functionals

机译：二阶依赖于轨道的DFT相关函数的比较

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The choice of the orbital-dependent second-order correlation functional plays the prime role in the description of the correlation effects in orbital-dependent DFT calculations. Using second-order perturbation theory we were able to derive the simplest orbital-dependent correlation functional, but even at this lowest correlation level, we had several possibilities to define it. Applications of different second-order correlation functionals for the atomic as well as molecular systems are presented. The ab initio DFT-type OEP2 functionals based on Moller-Plesset or sernicanonical partitioning (OEP2-sc) are compared with those based on Epstein-Nesbet type partitioning, showing that the latter ones can fail in more difficult molecular problems, e.g., the Be dimer potential curve. We show that currently the best performing orbital-dependent second-order correlation functional is the OEP2-sc one. (c) 2008 Wiley Periodicals, Inc.
机译：与轨道有关的二阶相关函数的选择在描述与轨道有关的DFT计算中的相关效应中起主要作用。使用二阶扰动理论，我们能够得出最简单的与轨道有关的相关函数，但是即使在最低的相关级别，我们也有几种定义它的可能性。介绍了原子和分子系统的不同二阶相关函数的应用。比较了基于Moller-Plesset或Serananononical分区（OEP2-sc）的从头算DFT型OEP2功能与基于Epstein-Nesbet型分区的从头计算DFT型OEP2功能，表明后者可能会遇到更困难的分子问题，例如Be二聚体电位曲线。我们表明，目前性能最佳的依赖于轨道的二阶相关函数是OEP2-sc。 （c）2008年Wiley Periodicals，Inc.

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