| Summary: | 碩士 === 國立成功大學 === 工程科學系碩博士班 === 91 === No matter nano-technology or bio-technology, computational chemistry provides a shortcut for investigation and prediction. Therefore, the development of the computational chemistry becomes a hot investigation. This paper focuses on the framework of the system which is set up by atoms and molecules. Generally, it could be divided into three parts, that is quantum chemistry, dynamics and Monte Carlo. Furthermore, it could be classified more detailed by the relative motions between nuclei and electrons. It includes quantum chemistry, quantum molecular dynamics, molecular dynamics, quantum Monte Carlo and Monte Carlo. Thus, the framework of the system described above would use to express the relation among the various computational methodologies in detail. Finally, we introduce ab initio calculation method and some famous software of quantum chemistry.
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