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Density functional theory and pseudopotentials: A panacea for calculating properties of materials

✍ Scribed by Marvin L. Cohen

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
176 KB
Volume
61
Category
Article
ISSN
0020-7608

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✦ Synopsis

Although our microscopic view of solids is still evolving, for a large class of materials one can construct a useful first principles or ''standard model'' of solids which is sufficiently robust to explain and predict many physical properties. Both electronic and structural properties can be studied, and the results of the first-principles calculations can be used to predict new materials, formulate empirical theories and simple formulas to compute material parameters, and explain trends. A discussion of the microscopic approach, applications, and empirical theories is given here, and some recent results on nanotubes, hard materials, and fullerenes are presented.

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