Ab initio treatment is becoming a realistic method of predicting various properties of industrial materials of interest. One method is to up-grade the approximation levels according to the electron gas theory beyond local density approximation. Another is to extract necessary parameters from the ab initio calculations for a limited number of atomic systems and apply these numbers into cluster variation, directly, or by other methods. In this paper, several typical examples are introduced which indicate that it is possible for these methodologies to be successfully used based on the present state-of-the-art supercomputing systems. (C) 2000 Elsevier Science Ltd. All rights reserved.
- Beyond local density approximation
- Carbon nanotube
- Direct method
- Na cluster
- Tight binding model