A parallel orbital-updating based plane-wave basis method for electronic structure calculations
This work addresses the need for scalable electronic structure calculations on supercomputers, offering a more efficient parallelization strategy for large-scale systems.
The paper proposes a parallel orbital-updating based plane-wave basis method for electronic structure calculations, enabling two-level parallelization for large-scale computations. Numerical experiments demonstrate improved reliability and efficiency on modern supercomputers compared to traditional plane-wave methods.
Motivated by the recently proposed parallel orbital-updating approach in real space method, 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