Order-N multiple scattering approach to electronic structure calculations.
Order-N multiple scattering approach to electronic structure calculations.
复制标题
DOI：
10.1103/physrevlett.75.2867
复制
发表时间：
1995-10
影响因子：
8.6
通讯作者：
Yang Wang;G. M. Stocks;W. Shelton;D. Nicholson;Z. Szotek;W. Temmerman
中科院分区：
文献类型：
--
作者：
Yang Wang;G. M. Stocks;W. Shelton;D. Nicholson;Z. Szotek;W. Temmerman
本文提出了一种在局域密度近似下计算大系统电子结构的新方法。利用真实的空间多重散射理论，对电子结构问题进行了公式化。采用{italcompute}-{italnode} {leftrightarrow} {italatom}等价，该方法已在大规模并行处理超级计算机上实现。该方法是自然的高度并行和理想的阶{italN}缩放。通过与传统的元素金属电子结构计算结果的比较以及对β黄铜有序化能的计算，证明了该方法的收敛性。
A new approach to the calculation of the electronic structure of large systems within the local density approximation is outlined. The electronic structure problem is formulated using real space multiple scattering theory. Employing a {ital compute}-{ital node} {leftrightarrow} {ital atom} equivalence, the method has been implemented on a massively parallel processing supercomputer. The method is naturally highly parallel and ideal order-{ital N} scaling is obtained. The convergence of the method is demonstrated by comparison with the result of conventional electronic structure calculation for elemental metals and through calculation of the ordering energy of {beta} brass.