2021/09/30 by Michael F. Herbst, Antoine Levitt · 8 citations
Earth and Planetary Sciences · Engineering · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Aerospace engineering #Algorithm #Backtracking #Computer science #Energy (signal processing) #Engineering #Field (mathematics) #Function (biology) #Geometry #High-pressure geophysics and materials #Line (geometry) #Line search #Mathematical optimization #Mathematics #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Range (aeronautics) #Statistical physics #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.1016/j.jcp.2022.111127
published in Journal of Computational Physics 459, 111127 (Elsevier BV)
arxiv created 2022/03/01 · openalex publication_date 2022/03/08 · arxiv updated 2022/03/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using a backtracking line search to automatically adjust the damping in each SCF step. This line search is based on a theoretically sound, accurate and inexpensive model for the energy as a function of the damping parameter. In contrast to usual damped SCF schemes, the resulting algorithm is fully automatic and does not require the user to select a damping. We successfully apply it to a wide range of challenging systems, including elongated supercells, surfaces and transition-metal alloys.