Ab initio calculation of phonons and crystal structures at finite temperatures: A self-consistent phonon approach
First-principles structural optimization and phonon calculation based on density functional theory (DFT) are widely used and indispensable in modern materials science study. While these approaches are quite powerful for predicting ground state properties, predicting finite-temperature structures and phonons remains challenging because various elementary excitations, particularly phonons, and their temperature dependence need to be considered. In this seminar, we present a self-consistent phonon (SCP) theory  and its extension as an effective way to access finite-temperature phonons and structures. We discuss the accuracy and efficiency of the SCP approaches by showing our recent results on CsPbBr3  and BaTiO3 . T. Tadano and S. Tsuneyuki, Phys. Rev. B 92, 054301 (2015).
 T. Tadano and W. A. Saidi, arXiv:2103.00745.
 R. Masuki, T. Nomoto, R. Arita, and T. Tadano, arXiv:2205.08789.