Within decade years ascribe to the increasing of computation level and method, the Density Functional Theory(DFT) has gone through a rapid development, and has been used to investigate the transition metal system.

• 由于计算水平和计算方法的不断提高,密度泛函理论(Density Functional Theory,DFT)发展迅猛,目前已广泛应用于过渡金属体系的理论研究。