A Parallel Orbital-updating Based Optimization Method for Electronic Structure Calculations
arXiv:1510.0723010 citationsh-index: 34
Originality Synthesis-oriented
AI Analysis
It addresses the need for efficient parallel algorithms in large-scale electronic structure calculations, but the improvement is incremental.
The paper proposes a parallel optimization method for electronic structure calculations using a single orbital-updating approximation, demonstrating efficiency and reliability for large-scale atomic and molecular systems on supercomputers.
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.