QXMD is a Quantum Molecular Dynamics (QMD) simulation software with various eXtensions. QMD follows the trajectories of all atoms while computing interatomic forces quantum mechanically in the framework of density functional theory (DFT). [1] The QXMD software has been developed by Fuyuki Shimojo since 1994. [2] Since 1999, various extensions have been developed in collaboration with Rajiv Kalia, Aiichiro Nakano and Priya Vashishta. [3] The basic QXMD code is based on a plane-wave basis to represent electronic wave functions and pseudopotential (PP) methods to describe electron-ion interaction. Supported PPs include norm-conserving PP [4] and ultrasoft PP [5] . Electron-electron interaction beyond the mean-field Hartree approximation is included using various exchange-correlation functionals, with and without spin polarization: generalized gradient approximation (GGA) [6], DFT+U method for transition metals [7], van der Waals (vDW) functional for molecular crystals and layered materials [8], nonlocal correlation functional [9], and range-separated exact-exchange functional [10] [RN99]. Various unique capabilities included in the QXMD code (some of which are described in [11]) include: