Total-energy calculations on a real space grid with localized functions and a plane-wave basis
Total-energy calculations on a real space grid with localized functions and a plane-wave basis
复制标题
具有局域函数和平面波基础的真实空间网格上的总能量计算
DOI：
10.1016/s0010-4655(02)00461-7
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发表时间：
2002
影响因子：
6.3
通讯作者：
M. Payne
中科院分区：
文献类型：
--
作者：
A. Mostofi;Chris;P. Haynes;M. Payne
我们提出了一个新的真实的空间形式的从头计算电子结构。我们使用本地化的非正交函数，表示在一个基本的设置，这是相当于一个平面波的基础。因此，平面波方法的优点也适用于我们的方法：它适用于任何晶格对称性，并通过动能截止参数系统的基组改进。我们的功能的本地化，使快速傅立叶变换的模拟细胞的小区域，以计算总能量的效率和准确性。通过仅一个进一步的变分近似，即密度矩阵的截断，可以以与绝缘系统的系统尺寸线性缩放的成本执行计算。
We present a novel real space formalism for ab initio electronic structure calculations. We use localized non-orthogonal functions that are expressed in terms of a basis set that is equivalent to a plane-wave basis. As a result, advantages of the plane-wave approach also apply to our method: its applicability to any lattice symmetry, and systematic basis set improvement via the kinetic energy cut-off parameter. The localization of our functions enables the use of fast Fourier transforms over small regions of the simulation cell to calculate the total energy with efficiency and accuracy. With just one further variational approximation, namely the truncation of the density matrix, the calculation may be performed with a cost that scales linearly with system size for insulating systems.