| Autor: |
Gao, Xingyu, Mo, Zeyao, Fang, Jun, Wang, Han |
| Rok vydání: |
2016 |
| Předmět: |
|
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1016/j.cpc.2016.07.001 |
| Popis: |
The plane wave method is most widely used for solving the Kohn-Sham equations in first-principles materials science computations. In this procedure, the three-dimensional (3-dim) trial wave functions' fast Fourier transform (FFT) is a regular operation and one of the most demanding algorithms in terms of the scalability on a parallel machine. We propose a new partitioning algorithm for the 3-dim FFT grid to accomplish the trade-off between the communication overhead and load balancing of the plane waves. It is shown by qualitative analysis and numerical results that our approach could scale the plane wave first-principles calculations up to more nodes. |
| Databáze: |
arXiv |
| Externí odkaz: |
|
