Towards an order-N DFT method
Towards an order-N DFT method
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DOI：
10.1007/s002140050021
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发表时间：
1998-10-01
影响因子：
1.7
通讯作者：
Baerends, EJ
中科院分区：
文献类型：
--
作者：
Guerra, CF;Snijders, JG;Baerends, EJ
在科恩 - 沈（KS）型密度泛函理论计算中，最重要的步骤之一是构建KS算符的矩阵（“福克”矩阵）。开发一种与系统大小呈线性比例的该步骤算法是非常理想的。我们讨论了在KS方法的一种特定实现（阿姆斯特丹密度泛函，ADF代码）中，为实现交换 - 相关势和库仑势的矩阵元计算的线性比例所做的尝试。在ADF方案中，矩阵元完全由三维数值积分确定，每个网格点的势值借助电子密度的辅助函数表示来确定。对于中等大小（约1000个原子量级）的系统，构建完整福克矩阵的近线性比例得到了验证。对于更大的系统，库仑势的处理还需要进一步发展。
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.