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Journal Articles Journal of Physics: Condensed Matter Year : 2020

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

Abstract

We propose a new preconditioner for computing the self-consistent problem in Kohn-Sham density functional theory, based on the local density of states. 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.

Dates and versions

hal-02929951 , version 1 (04-09-2020)

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Cite

Michael F. Herbst, Antoine Levitt. Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory. Journal of Physics: Condensed Matter, 2020, 33 (8), ⟨10.1088/1361-648X/abcbdb⟩. ⟨hal-02929951⟩
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