Modern electronic-structure calculations for real materials

Citation:
Chou, MY.  1997.  Modern electronic-structure calculations for real materials, Aug. Chinese Journal of Physics. 35:365-372., Number 4

Abstract:

This paper gives a brief overview of the capability of modern electron-structure calculations, the widely used density-functional theory, and the challenge to search for the exact nonlocal exchange-correlation functional. The study of the thermal properties of silicon is used as an example to illustrate the accuracy accomplished by the state-of-the-art first-principles calculations. A recent attempt to extract quantities of central importance in density function theory via computational many-body techniques is also discussed.

Notes:

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