Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 33, Issue 8, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/1361-648X/abcbdb
Keywords
self-consistent field; density-functional theory; inhomogeneous system; cluster; surface; mixing; local density of states
Categories
Funding
- ISCD (Sorbonne Universite)
- European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program [810367]
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A new preconditioner based on the local density of states has been proposed for solving the self-consistent problem in Kohn-Sham density functional theory. It is cost-effective and addresses the issue of long-range charge sloshing in large, inhomogeneous systems. The preconditioner is applicable to metals, insulators, and semiconductors, and has been successfully tested on various types of inhomogeneous systems.
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.
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