Title of article :
How well can physical, chemical, and mechanical properties of materials be predicted by ab initio techniques?
Author/Authors :
Yoshiyuki Kawazoe، نويسنده ,
Issue Information :
ماهنامه با شماره پیاپی سال 2001
Abstract :
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.
Keywords :
Tight binding model , All-electron , Direct method , Beyond local density approximation , Carbon nanotube , Ni3Al , SnO2 , Si , Cu3Au , Na cluster
Journal title :
Materials and Design
Journal title :
Materials and Design