Lawrence Berkeley National Laboratory
Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations
- Author(s): Banerjee, AS
- Suryanarayana, P
- Pask, JE
- et al.
Published Web Locationhttps://doi.org/10.1016/j.cplett.2016.01.033
© 2016 Elsevier B.V. All rights reserved. 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.