A robust and efficient line search for self-consistent field iterations

We propose a novel adaptive damping algorithm for the self-consistent field (SCF) iterations of Kohn-Sham density-functional theory, using backtracking line search to automatically adjust in each SCF step. This is based on theoretically sound, accurate and inexpensive model energy as function parameter. In contrast usual damped schemes, resulting fully automatic does not require user select damping. successfully apply it wide range challenging systems, including elongated supercells, surfaces transition-metal alloys.