A robust and efficient line search for self-consistent field iterations
Materials Science
2022-03-14 v3 Computational Physics
Abstract
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.
Cite
@article{arxiv.2109.14018,
title = {A robust and efficient line search for self-consistent field iterations},
author = {Michael F. Herbst and Antoine Levitt},
journal= {arXiv preprint arXiv:2109.14018},
year = {2022}
}