Institute of Fundamental Technological Research

In this communication computational methods that facilitate finite element analysis of density functional computations are developed. They are: (i) hh–adaptive grid refinement techniques that reduce the total number of degrees of freedom in the real space grid while improving on the approximate resolution of the wanted solution; and (ii) subspace recycling of the approximate solution in self-consistent cycles with the aim of improving the performance of the generalized eigenproblem solver. These techniques are shown to give a convincing speed-up in the computation process by alleviating the overhead normally associated with computing systems with many degrees-of-freedom.

Density functional theory, Finite element discretization, Grid refinement, Large-scale eigenvalue problem, Message-passing parallelization