Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems.
Linear-scaling calculation of static and dynamic polarizabilities in Hartree-Fock and density functional theory for periodic systems.
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Hartree-Fock 中静态和动态极化率的线性标度计算以及周期系统的密度泛函理论。
DOI：
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发表时间：
2006
影响因子：
4.4
通讯作者：
G. Scuseria
中科院分区：
文献类型：
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作者：
A. Izmaylov;E. Brothers;G. Scuseria
我们提出了一个线性标度的方法分析计算静态和动态极化率与Hartree-Fock和密度泛函理论，使用高斯轨道和周期性边界条件。我们的方法使用直接空间快速多极方法来评估远程库仑贡献。对于精确的交换，我们使用为能量计算开发的有效筛选技术。然后，我们展示了我们的方法的能力与基准计算的一，二，三维系统。
We present a linear-scaling method for analytically calculating static and dynamic polarizabilities with Hartree-Fock and density functional theory, using Gaussian orbitals and periodic boundary conditions. Our approach uses the direct space fast multipole method to evaluate the long-range Coulomb contributions. For exact exchange, we use efficient screening techniques developed for energy calculations. We then demonstrate the capabilities of our approach with benchmark calculations on one-, two-, and three-dimensional systems.