Yihao Lin

Sep 5, 2023 | link.aps.org | Xiaoqiang Liu |Yihao Lin |Ji Feng

The quantification of materials' dynamical responses to external electromagnetic fields is central to understanding their physical properties. Here we present an implementation of the density functional perturbation theory for the computation of linear susceptibilities using the projector augmented wave method. The Sternheimer equations are solved self-consistently through a nested iterative procedure to compute the first-order wave functions, from which the linear susceptibilities are obtained.