Total energy calculations in solid state physics

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Abstract
Total energy calculations for the study of atomic and electronic structures of solids are reviewed. A history of total energy calculations in solid state physics from the emergence of quantum physics to the mid 1970s is briefly summarised. Important developments in the last decade, the period during which computing capability has grown explosively all over the world, are then described. Modern computational methods are discussed in detail, with emphasis on the tight-binding, quantum-chemical cluster, and pseudopotential methods. Applications of the total energy method to various properties of solids, including the cohesive energy, lattice constant, bulk modulus, crystal structure and its phase transitions, phonons, surfaces, chemisorption, interfaces, superlattices, and defects are described for various materials with particular attention to semiconductors. Discussion of outstanding problems and concluding remarks concerning prospects for future developments are given.