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Designing molecules and materials with tunable properties and functions has been one of the major areas of research within the broad scope of theory and modeling in chemistry, physics and materials science. A major challenge one faces, however, is the hierarchical nature of the length scales inherent in all material systems and hence depending on the nature of interest and application, an appropriate length scale is usually chosen for the theoretical description. One of the concepts that has played a major role in the conceptual as well as computational developments covering all the length scales of interest in a number of areas of chemistry, physics and materials science is the concept of single-particle density. This encompasses the (i) electron density in the short (microscopic) length scale, (ii) particle number density in the intermediate (mesoscopic) length scale and (iii) property density in the large (macroscopic) length scale that considers materials as a continuous medium. In spite of the differences in the nature of the density variables used in different length scales, the corresponding theoretical frameworks involving energy density functional have been found to possess an underlying unified structure, covering quantum as well as classical systems.
Within this broad framework, theoretical and computational design of molecules and materials for specific applications, has attracted a great deal of attention in recent years. In this context, development of catalyst for solar energy based photochemical splitting of water and design of suitable materials for efficient reversible storage of hydrogen are two major challenging problems. More specifically, metal decorated carbon based nanomaterials have been considered to be promising for hydrogen storage in molecular form |