176 research outputs found
Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations
Pulay's Direct Inversion in the Iterative Subspace (DIIS) method is one of
the most widely used mixing schemes for accelerating the self-consistent
solution of electronic structure problems. In this work, we propose a simple
generalization of DIIS in which Pulay extrapolation is performed at periodic
intervals rather than on every self-consistent field iteration, and linear
mixing is performed on all other iterations. We demonstrate through numerical
tests on a wide variety of materials systems in the framework of density
functional theory that the proposed generalization of Pulay's method
significantly improves its robustness and efficiency.Comment: Version 2 (with minor edits from version 1
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