Multicenter approach to the exchange-correlation interactions in ab initio tight-binding methods -: art. no. 235101
Multicenter approach to the exchange-correlation interactions in ab initio tight-binding methods -: art. no. 235101
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DOI：
10.1103/physrevb.71.235101
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发表时间：
2005-06-01
影响因子：
3.7
通讯作者：
Ortega, J
中科院分区：
文献类型：
--
作者：
Jelínek, P;Wang, H;Ortega, J
在第一性原理紧束缚分子动力学方法的框架下，发展了一种计算交换关联贡献的近似方法。在所提出的计划现场（场外）交换相关矩阵元素表示为一个中心（两个中心）的长期加上其他相邻原子的校正。直接计算单中心（双中心）项，而使用对任意类原子基组有效的[Sankey-Niklewski Phys. Rev. B 40，3979（1989）]方法的推广计算校正。交换相关项的建议方案，称为多中心加权交换相关密度近似（McWEDA），允许精确和计算效率高的计算相应的紧束缚矩阵和复杂系统的原子力。我们计算选定的过渡（W，Pd），贵（Au），和简单的（Al）金属，半导体（Si），和过渡金属氧化物TiO 2的方法，以证明其灵活性和准确性的体性质。
An approximate method to calculate exchange-correlation contributions in the framework of first-principles tight-binding molecular dynamics methods has been developed. In the proposed scheme on-site (off-site) exchange-correlation matrix elements are expressed as a one-center (two-center) term plus a correction due to other neighboring atoms. The one-center (two-center) term is evaluated directly, while the correction is calculated using a generalization of the [Sankey-Niklewski Phys. Rev. B 40, 3979 (1989)] approach valid for arbitrary atomiclike basis sets. The proposed scheme for exchange-correlation terms, called the multi-center weighted exchange-correlation density approximation (McWEDA), permits the accurate and computationally efficient calculation of corresponding tight-binding matrices and atomic forces for complex systems. We calculate bulk properties of selected transition (W,Pd), noble (Au), and simple (Al) metals, a semiconductor (Si), and the transition metal oxide TiO2 with the method to demonstrate its flexibility and accuracy.