“…The ability to design new pigment materials with desirable properties, however, requires a deep theoretical understanding of the underlying physical processes that involve the interaction of light with crystalline materials. The development of computational methods, particularly plane‐wave electronic structure calculations, coupled with constantly increasing available computer power have allowed researchers to study solid‐state phenomena responsible for a variety of applications, particularly in the areas of semiconducting materials, organic photovoltaics, solid electrolytes, lithium‐ion batteries, magnetic materials, surface chemistry, and catalysis . The situation with pigments, however, is different: many commercially important materials are used without any detailed understanding of the structural features responsible for their optical properties.…”