Correlation matrix renormalization approximation for total-energy calculations of correlated electron systems
Correlation matrix renormalization approximation for total-energy calculations of correlated electron systems
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DOI：
10.1103/physrevb.89.045131
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发表时间：
2013-03
影响因子：
3.7
通讯作者：
Yongxin Yao;Jun Liu;Caizhuang Wang;K. Ho
中科院分区：
文献类型：
--
作者：
Yongxin Yao;Jun Liu;Caizhuang Wang;K. Ho
推广了计算强关联电子系统电子结构和总能量的常用Gutzwiller近似。在我们的方法中，评价的单体和两体密度矩阵元素的哈密顿简化使用重整化近似，以实现更好的缩放的计算工作作为系统大小的函数。为了实现一个清晰的概念和方法的介绍，我们描述了一个有限的氢系统的最小基集的详细形式主义。我们应用相关矩阵重整化近似方法的H2二聚体和H8立方碎片与最小的基组，以及一个H2分子与一个大的基组。结果与复杂的量子化学计算相媲美。我们相信我们的方法可以作为一种替代的方式来建立交换相关能量泛函的改进的密度泛函理论描述的系统与强电子相关。
We generalized the commonly used Gutzwiller approximation for calculating the electronic structure and total energy of strongly correlated electron systems. In our method, the evaluation of one-body and two-body density matrix elements of the Hamiltonian is simplified using a renormalization approximation to achieve better scaling of the computational effort as a function of system size. To achieve a clear presentation of the concept and methodology, we describe the detailed formalism for a finite hydrogen system with minimal basis set. We applied the correlation matrix renormalization approximation approach to a H2 dimer and H8 cubic fragment with minimal basis sets, as well as a H2 molecule with a large basis set. The results compare favorably with sophisticated quantum chemical calculations. We believe our approach can serve as an alternative way to build up the exchange-correlation energy functional for an improved density functional theory description of systems with strong electron correlations.