Nanomaterials, such as nano-sized semiconductors, metals and organic polymers, are becoming the focus of scientific research. Examples of nanomaterial applications abound, ranging from light-emitting diodes, to photoenergy conversion, to room-temperature magnetism, and to biological optical probes. These materials have unique electronic structures that cannot be simply defined as conventional continuum as in a period system nor discrete quantum levels as in a molecule. The symposium aims for a timely discussion of modern developments, applications and challenges in computational and theoretical nanomaterial research.