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The rem arkable progress in the architecture, speed and capacity of com puter hardw are continues to drive the development of quantum mechanical methods, thus allowing calculations on increasingly complex systems. Using high-end computers, accurate quantum mechanical all-electron studies are now possible for solids such as transition m etal compounds containing about fifty atoms per unit cell. Pseudo potential plane-wave methods are being applied to unit cells w ith 400 silicon atoms, anddoi:10.1098/rsta.1992.0108 fatcat:3e3owgdmbje4linwz4k2nys2q4