An effective development of sustainable technologies has to be driven by renewable energy sources in the world. Historically, a significant portion of these sources are leveraged from solar energy. Most of the solar cell market is still dominated by silicon-based devices which are expensive as ultrapure silicon is required for their efficient functioning. Over the last few decades, different organic and inorganic materials have been developed to be more cost effective than silicon. Beyond solar cells, these new generation materials have shown their potentials in the field of light emitting diodes, bioelectronics, quantum computing and memory devices. Along with modern synthetic and experimental characterization techniques, different computational techniques have played important roles in understanding the working mechanisms of many existing materials and also in discovering new materials. However, modeling many of these new generation materials is particularly challenging for conventional electronic structure methods due to several factors like- unconventional electronic structures, complex photodynamic, interplay of noncovalent interactions and role of solvents. In this talk, new computational techniques will be presented that have the ability to model static and dynamic electronic structures of these next generation materials accurately in a computationally cost effective way