Title: A parallel orbital-updating based plane-wave basis method for electronic structure calculations,
Abstract: 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