A parallel orbital-updating based plane-wave basis method for electronic structure calculations

Motivated by the recently proposed parallel orbital-updating approach in real space method [1], we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers.

[1] X. Dai, X.G. Gong, A. Zhou, J. Zhu , A parallel orbital-updating approach for electronic structure calculations, arXiv:1405.0260 (2014)