Electronic Theory for Materials Science

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Science  27 Feb 1987:
Vol. 235, Issue 4792, pp. 1029-1035
DOI: 10.1126/science.235.4792.1029


Some of the important ingredients used in theoretical investigations of the electronic properties of materials are delineated by means of examples. The importance of examining the physical behavior of related materials is emphasized as a means of establishing the credibility of theoretical explanations. Since the ability to deal realistically with complex technologically important materials is limited by analytic and computational capabilities, theories for materials science must aim at the development of comprehensive and predictive models based on physically motivated approximations. The emergence of such models and their ability to describe a broad range of properties foreshadows an increasingly important role of theoretical analysis in the future development of the field.