A parallel orbital-updating based optimization method for electronic structure calculations.

In this paper, we propose a parallel orbital-updating based optimization method for electronic structure calculations. With our method, the solution of the minimization problem for the Kohn-Sham energy functional with respect to N orbitals is replaced by the solution of N independent minimization problems for the energy functional with respect to one orbital and the orthogonalization of the N updated orbitals. This new method allows a two-level parallelization. This feature makes our approach has a great advantage in large scale parallel computing. The numerical experiments show that our new method is reliable and efficient. Hence, our new method has a great potential for large scale electronic structure calculations on modern supercomputers. • Propose a parallel orbital-updating based optimization approach for KS model. • The new approach has a feature of two-level parallelization. • Provide two practical parallel orbital-updating based optimization algorithms. • Numerical experiments show that these new algorithms are reliable and efficient. [ABSTRACT FROM AUTHOR]