Software for the quantum-mechanical simulation of the properties of crystalline materials: state of the art and prospects

The software currently available for the quantum-mechanical (QM) study of t he electronic properties of molecular systems satisfies some fundamental re quirements: (a) the programs are reliable, their acquisition and use is eas y and comparitively inexpensive; (b) the range of potential applications is huge; (c) a variety of properties of great importance can be calculated; a nd (d) widespread experience and general consensus exist about the practica l limitations of the programs and the reliability of results. These feature s have encouraged a rapidly growing community of non-specialized users (exp erimental chemists, material scientists, etc.) to derive from this tool val uable information for their research work. The software for the QM treatmen t of crystalline systems is undergoing a similar process with a delay of ab out 15 years. This communication attempts an analysis of the present situat ion in this field, with reference to the points listed above. Though suffic iently general, the discussion is mainly centered on the two programs devel oped in Torino, CRYSTAL and EMBED,for the treatment of perfect and defectiv e crystals, respectively. Indications are given about developments which ar e expected, in a near future. (C) 1999 Elsevier Science B.V. All rights res erved.