Recent Development in Parallel Orbital Updating Approach for Electronic Structure Calculations

Academy of Mathematics and Systems Science, CAS

2016-11-09 ~ 2016-11-09


Science Building No. 1 1479


In this talk, we will present some new development in our parallel orbital updating approach for electronic structure calculations. By our parallel orbital updating approach, the solution of the nonlinear eigenvalue problem is reduced to some solutions of independent linear boundary value problems and a small scale algebraic eigenvalue problem. We apply this approach/idea to the associated minimization problem and design a parallel orbital-updating based optimization algorithm. Besides, we improve our original parallel orbital updating approach when the plane wave discretization is used. Our numerical experiments show that our the parallel orbital updating approaches are quite efficient. In particular, the feature of two level parallel parllelization for our approaches makes it have the potential for Exascale computing.