In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic and molecular systems of large scale over supercomputers.
@article{arxiv.1510.07230,
title = {A Parallel Orbital-updating Based Optimization Method for Electronic Structure Calculations},
author = {Xiaoying Dai and Zhuang Liu and Xin Zhang and Aihui Zhou},
journal= {arXiv preprint arXiv:1510.07230},
year = {2015}
}