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| Graphitized charge density calculation by first-principle calculation |
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| This image shows charge density distribution
of graphite , calculated by Local Density
Functional Method with Pseudo-potential.
With some improvements, we use " Camp-Atami
" , one of the most celebrated and sophisticated
software for ab initio molecular dynamics
derived from the level of electric structures.
The terms, "first principle" and "ab initio" calculation stand for the method, which has no artificial and empirical parameters we can control, so it has good prospects for the computer aided material researches. |
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