Preconditioned iterative minimization for linear-scaling electronic structure calculations
Preconditioned iterative minimization for linear-scaling electronic structure calculations
复制标题
用于线性缩放电子结构计算的预处理迭代最小化
DOI：
10.1063/1.1613633
复制
发表时间：
2003
影响因子：
4.4
通讯作者：
M. Payne
中科院分区：
文献类型：
--
作者：
A. Mostofi;P. Haynes;Chris;M. Payne
线性电子结构方法对于大型系统的计算至关重要。其中一些方法使用系统基础集，其完整性可以通过类似于平面波技术的能量截止的可调节参数来调整。在这种方法中寻找电子基态会遇到病态，这与动能对总能量的贡献有关，并导致收敛速度慢得令人无法接受。我们提出了一种通用的预处理方案来克服这种病态，并在我们自己的第一原理线性尺度密度泛函理论方法中实现它。该方案可以应用在实空间或倒易空间中，并取得同样的成功。收敛速度提高了一个数量级，并且发现几乎与基底的大小无关。
Linear-scaling electronic structure methods are essential for calculations on large systems. Some of these approaches use a systematic basis set, the completeness of which may be tuned with an adjustable parameter similar to the energy cut-off of plane-wave techniques. The search for the electronic ground state in such methods suffers from an ill-conditioning which is related to the kinetic contribution to the total energy and which results in unacceptably slow convergence. We present a general preconditioning scheme to overcome this ill-conditioning and implement it within our own first-principles linear-scaling density functional theory method. The scheme may be applied in either real space or reciprocal space with equal success. The rate of convergence is improved by an order of magnitude and is found to be almost independent of the size of the basis.