Towards an order-N DFT method
Towards an order-N DFT method
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DOI：
10.1007/s002140050353
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发表时间：
1998-11
影响因子：
1.7
通讯作者：
C. F. Guerra;J. G. Snijders;G. T. Velde;E. Baerends
中科院分区：
文献类型：
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作者：
C. F. Guerra;J. G. Snijders;G. T. Velde;E. Baerends
在Kohn-Sham（KS）型密度泛函理论计算中最重要的步骤之一是KS算子的矩阵（“Fock”矩阵）的构造。希望开发一种用于该步骤的算法，该算法与系统大小成线性比例。我们讨论试图实现线性缩放的交换相关和库仑势的矩阵元素的计算在一个特定的实现（阿姆斯特丹密度泛函，ADF，代码）的KS方法。在ADF方案中，矩阵元素完全由3D数值积分确定，每个网格点中的电势值借助于电子密度的辅助函数表示来确定。近线性缩放的总福克矩阵的建设证明系统的中间尺寸（在1000个原子的顺序）。对于更大的系统，进一步的发展是可取的库仑势的治疗。
One of the most important steps in a Kohn-Sham (KS) type density functional theory calculation is the construction of the matrix of the KS operator (the “Fock” matrix). It is desirable to develop an algorithm for this step that scales linearly with system size. We discuss attempts to achieve linear scaling for the calculation of the matrix elements of the exchange-correlation and Coulomb potentials within a particular implementation (the Amsterdam density functional, ADF, code) of the KS method. In the ADF scheme the matrix elements are completely determined by 3D numerical integration, the value of the potentials in each grid point being determined with the help of an auxiliary function representation of the electronic density. Nearly linear scaling for building the total Fock matrix is demonstrated for systems of intermediate size (in the order of 1000 atoms). For larger systems further development is desirable for the treatment of the Coulomb potential.