Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory

arXiv2009.01665MaRDI QIDQ6348334FDOQ6348334

Authors: Michael F. Herbst, Antoine Levitt 

Publication date: 3 September 2020

Abstract: We propose a new preconditioner based on the local density of states for computing the self-consistent problem in Kohn-Sham density functional theory. This preconditioner is inexpensive and able to cure the long-range charge sloshing known to hamper convergence in large, inhomogeneous systems such as clusters and surfaces. It is based on a parameter-free and physically motivated approximation to the independent-particle susceptibility operator, appropriate for both metals and insulators. It can be extended to semiconductors by using the macroscopic electronic dielectric constant as a parameter in the model. We test our preconditioner successfully on inhomogeneous systems containing metals, insulators, semiconductors and vacuum.

Has companion code repository: https://github.com/mfherbst/supporting-ldos-preconditioning

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