A parallel orbital-updating based optimization method for electronic structure calculations
A parallel orbital-updating based optimization method for electronic structure calculations
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DOI：
10.1016/j.jcp.2021.110622
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发表时间：
2015-10
期刊：
影响因子：
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通讯作者：
X. Dai;Zhuang Liu;Xin Zhang;Aihui Zhou
中科院分区：
文献类型：
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作者：
X. Dai;Zhuang Liu;Xin Zhang;Aihui Zhou
本文提出了一种基于轨道修正的电子结构并行优化计算方法。用我们的方法，将Kohn-Sham能量泛函关于Norbitals的极小化问题的解，替换为能量泛函关于一个轨道的N个独立极小化问题的解和N个更新轨道的正交化.这种新方法允许两级并行化。这一特点使得我们的方法在大规模并行计算中具有很大的优势。数值实验表明，我们的新方法是可靠和有效的。因此，我们的新方法在现代超级计算机上进行大规模电子结构计算具有很大的潜力。
In this paper, we propose a parallel orbital-updating based optimization method for electronic structure calculations. With our method, the solution of the minimization problem for the Kohn-Sham energy functional with respect toNorbitals is replaced by the solution ofNindependent minimization problems for the energy functional with respect to one orbital and the orthogonalization of theNupdated orbitals. This new method allows a two-level parallelization. This feature makes our approach has a great advantage in large scale parallel computing. The numerical experiments show that our new method is reliable and efficient. Hence, our new method has a great potential for large scale electronic structure calculations on modern supercomputers.