AN ADAPTIVE PLANEWAVE METHOD FOR ELECTRONIC STRUCTURE CALCULATIONS

We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy cut-off for planewave discretizations, for both linear and nonlinear eigenvalue problems. The method is error controllable for linear eigenvalue problems in the sense that for a given required accuracy, an energy cut-off for which the solution matches the target accuracy can be reached efficiently. Further, the method is particularly promising for nonlinear eigenvalue problems in electronic structure calculations as it shall reduce the cost of early iterations in self-consistent algorithms. We present some numerical experiments for both linear and nonlinear eigenvalue problems. In particular, we provide electronic structure calculations for some insulator and metallic systems simulated with the Kohn--Sham density functional theory and the projector augmented wave method, illustrating the efficiency and potential of the algorithm.

Automated summary

In this paper, we propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates, effectively updating the energy cut-off for planewave discretizations. It is error controllable for linear eigenvalue problems and shows promising potential for reducing the cost of iterations in self-consistent algorithms for nonlinear eigenvalue problems.