The DST–SERB Sponsored National Conference on Computational and Experimental Physics of Functional Materials (NCCEPFM–2016) was organized by the Department of Physics, K.S.R. College of Arts and Science for Women, Tiruchengode, Namakkal District, Tamil Nadu, on 16th and 17th December 2016. The event was sponsored by the Science and Engineering Research Board (SERB) under the Department of Science and Technology (DST), Government of India. The conference aimed to bring together researchers, scientists, faculty members, and students to discuss recent advancements in the field of functional materials. Major themes included computational modeling, thin films and crystal growth, nanomaterials and their applications, dye-sensitized solar cells, polymer materials, and materials for clean and green energy. Participants from academic and research institutions across the country presented papers and shared insights on emerging trends. The conference served as a valuable platform for knowledge exchange and collaboration between experimental and computational physicists working toward the development of advanced functional materials.