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In the last half of the 20th century, computation has become an indispensible tool in science. Enormous progress in high-performance computational capabilities allow us to solve highly complex mathematical equations with ever-increasing accuracy, providing detailed scientific understanding. The role of quantum-mechanical electronic structure calculations in advancing nano-technology is greatly expanding in recent years, and such computational research has started to play an important role not only in understanding but also for designing new functional materials. In this article, we highlight how such computational methods are being employed for improving upon existing and predicting novel nano-materials for photovoltaic applications.