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。

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