A CONJUGATE GRADIENT METHOD FOR ELECTRONIC STRUCTURE CALCULATIONS
A CONJUGATE GRADIENT METHOD FOR ELECTRONIC STRUCTURE CALCULATIONS
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电子结构计算的共轭梯度法
DOI：
10.1137/16m1072929
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发表时间：
2017
影响因子：
3.1
通讯作者：
Zhou Aihui
中科院分区：
文献类型：
--
作者：
Dai Xiaoying;Liu Zhuang;Zhang Liwei;Zhou Aihui
本文研究了一种计算电子结构的共轭梯度法。我们提出了一种基于Hessian的步长策略，它与三种正交方法一起产生了三种计算原子和分子系统基态能量的算法。在一些温和的假设下，我们证明了我们的算法局部收敛。数值实验表明，共轭梯度法是有效的。
In this paper, we study a conjugate gradient method for electronic structure calculations. We propose a Hessian based step size strategy, which together with three orthogonality approaches yields three algorithms for computing the ground state energy of atomic and molecular systems. Under some mild assumptions, we prove that our algorithms converge locally. It is shown by our numerical experiments that the conjugate gradient method is efficient.