“…XL-BOMD is based on an extended Lagrangian formulations, where the electronic degrees of freedom are propagated as extended dynamical variables in addition to the nuclear degrees of freedom along the molecular trajectories. Various formulations and techniques of XL-BOMD have been used in a number of software packages, including applications to density functional theory, semi-empirical electronic structure theory, polarizable force fields, excited state dynamics, and superfluidity [16,17,20,21,23,24,27,32,33,[33][34][35][36][37][38][39][40][41][42][43][44][45][46][47][48][49]. In this way, XL-BOMD is similar to Car-Parrinello molecular dynamics (CPMD) [18,[50][51][52][53][54][55], which also provides a general framework for QMD simulations based on an extended Lagrangian approach.…”