A Parallel Orbital-Updating Approach for Electronic Structure Calculations
Numerical Analysis
2014-11-06 v2 Mathematical Physics
math.MP
Abstract
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective potential. With this new approach, the solution of the single-particle equation is reduced to some solutions of independent linear algebraic systems and a small scale algebraic problem. It is demonstrated by our numerical experiments that this new approach is quite efficient for full-potential calculations for a class of molecular systems.
Cite
@article{arxiv.1405.0260,
title = {A Parallel Orbital-Updating Approach for Electronic Structure Calculations},
author = {Xiaoying Dai and Xingao Gong and Aihui Zhou and Jinwei Zhu},
journal= {arXiv preprint arXiv:1405.0260},
year = {2014}
}
Comments
22pages, 13 figures, 6 tables