我們用兩個例子來說明蒙地卡羅方法的基本概念,並介紹幾種簡單而實用的取樣邏輯。最後,我們以蒙地卡羅方法在氣體-表面動力學及擔體金屬觸媒上之應用為例,說明其在計算化學上之用途。
The basic concipt of Monte Carlo method are illustrated using Buffon's needle and an integration problem as two examples. Several practical and useful sampling techniques of Monte Carlo method are also introduced. For its application in computational chemistry, simulation of laser-induced-thermal-desorption and simulation of sintering and redispersion of supported metal catalysts are briefly described.