[en] The discovery of high temperature superconductivity in FeSe films on SrTiO_3 substrate has inspired great experimental and theoretical interests. First-principles density functional theory calculations, which have played an important role in the study of bulk iron-based superconductors, also participate in the investigation of interfacial superconductivity. In this article, we review the calculation results on the electronic and magnetic structures of FeSe epitaxial films, emphasizing on the interplay between different degrees of freedom, such as charge, spin, and lattice vibrations. Furthermore, the comparison between FeSe monolayer and bilayer films on SrTiO_3 is discussed. (topical review)