Ab initio electronic structure calculations using a real-space Chebyshev-filtered subspace iteration method
Ab initio electronic structure calculations using a real-space Chebyshev-filtered subspace iteration method
复制标题
使用实空间切比雪夫滤波子空间迭代方法进行从头算电子结构
DOI：
10.1088/1361-648x/ab2a63
复制
发表时间：
2019
期刊：
影响因子：
--
通讯作者：
Ma Yanming
中科院分区：
文献类型：
--
作者：
Xu Qiang;Wang Sheng;Xue Lantian;Shao Xuecheng;Gao Pengyue;Lv Jian;Wang Yanchao;Ma Yanming
在Kohn-Sham密度泛函理论中的从头算电子结构计算需要Kohn-Sham方程的解。然而，传统的自洽场（SCF）的方法求解方程使用迭代对角化表现出固有的立方标度行为，并成为大型系统的禁止。切比雪夫滤波子空间迭代（CheFSI）方法具有相当大的承诺，大系统的计算大大加快SCF程序。在这里，我们采用了真实的空间有限差分公式和CheFSI的组合来解决Kohn-Sham方程，并实现了这种方法在从头计算实空间电子结构（战神）软件在多处理器，并行环境中。提出了一种改进方案，有效地生成了战神中切比雪夫滤波的初始子空间，使之适合于大规模仿真。战神软件的准确性、稳定性和效率通过对包含数千个原子的大规模晶体系统的模拟来说明。
Ab initio electronic structure calculations within Kohn–Sham density functional theory requires a solution for the Kohn–Sham equation. However, the traditional self-consistent field (SCF) approach of solving the equation using iterative diagonalization exhibits an inherent cubic scaling behavior and becomes prohibitive for large systems. The Chebyshev-filtered subspace iteration (CheFSI) method holds considerable promise for large-system calculations by substantially accelerating the SCF procedure. Here, we employed a combination of the real space finite-difference formulation and CheFSI to solve the Kohn–Sham equation, and implemented this approach in ab initio Real-space Electronic Structure (ARES) software in a multi-processor, parallel environment. An improved scheme was proposed to generate the initial subspace of Chebyshev filtering in ARES efficiently, making it suitable for large-scale simulations. The accuracy, stability, and efficiency of the ARES software were illustrated by simulations of large-scale crystalline systems containing thousands of atoms.