Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
复制标题
DOI：
10.1103/physrevb.54.11169
复制
发表时间：
1996-10-15
影响因子：
3.7
通讯作者：
Furthmuller, J
中科院分区：
文献类型：
--
作者：
Kresse, G;Furthmuller, J
提出了一种利用赝势和平面波基组计算金属体系Kohn-Sham基态的有效方案。第一部分讨论Pulay的DIIS方法(迭代子空间直接求逆)在大型矩阵迭代对角化中的应用。我们的方法是稳定、可靠的，并且最小化了N阶原子(3)操作的数量。在第二部分中，我们将讨论一种同样基于Pulay方案的高效混合方案。我们将介绍一种特殊的“度量”和一种针对平面波基集进行优化的特殊“预适应”。对于非自洽计算，将详细讨论该方法的尺度。结果表明，获得特定精度所需的迭代次数几乎与系统大小无关。对于多达100个电子的系统，总共发现了N个原子的(2)阶标度。如果我们考虑到k个点的数目是可以实现的，这些算法在一个被称为VASP(维也纳从头模拟包)的强大包中。该程序和技术已经成功地用于大量不同的系统(液体和非晶态半导体、液态简单和过渡金属、金属和半导体表面、简单金属中的声子、过渡金属和半导体)，并被证明是非常可靠的。
We present an efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set. In the first part the application of Pulay's DIIS method (direct inversion in the iterative subspace) to the iterative diagonalization of large matrices will be discussed. Our approach is stable, reliable, and minimizes the number of order N-atoms(3) operations. In the second part, we will discuss an efficient mixing scheme also based on Pulay's scheme. A special ''metric'' and a special ''preconditioning'' optimized for a plane-wave basis set will be introduced. Scaling of the method will be discussed in detail for non-self-consistent calculations. It will be shown that the number of iterations required to obtain a specific precision is almost independent of the system size. Altogether an order N-atoms(2) scaling is found for systems up to 100 electrons. If we take into account that the number of k points can be implemented these algorithms within a powerful package called VASP (Vienna ab initio simulation package). The program and the techniques have been used successfully for a large number of different systems (liquid and amorphous semiconductors, liquid simple and transition metals, metallic and semiconducting surfaces, phonons in simple metals, transition metals, and semiconductors) and turned out to be very reliable.