Benchmark calculations for reduced density-matrix functional theory.
Benchmark calculations for reduced density-matrix functional theory.
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简化密度矩阵泛函理论的基准计算。
DOI：
10.1063/1.2899328
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发表时间：
2008
期刊：
影响因子：
--
通讯作者：
M. Marques
中科院分区：
文献类型：
--
作者：
N. Lathiotakis;M. Marques
约化密度矩阵泛函理论（RDMFT）是解决电子关联问题的一种很有前途的方法。像标准密度泛函理论一样，它包含一个未知的交换相关泛函，在过去的几年里已经提出了几个近似。在这篇文章中，我们基准的一些这些泛函在一个扩展的一组分子的总能量和原子化能量。我们的研究结果表明，最新的RDMFT泛函给出了非常令人满意的结果相比，标准的量子化学和密度泛函方法。
Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several approximations have been proposed in the last years. In this article, we benchmark some of these functionals in an extended set of molecules with respect to total and atomization energies. Our results show that the most recent RDMFT functionals give very satisfactory results compared to standard quantum chemistry and density functional approaches.