中文摘要：

根据密度泛函理论（DFT）发展了直接计算得到原子间势函数的方法,计算了Cu、Ag、Au的原子间相互作用,讨论了密度泛函势（DFP）和相关文献中势函数的差别,比较了几种计算方法对结合能、空位形成能、平衡距离及力学性质的影响。DFP计算依据密度泛函理论,综合考虑了键角、键方向性、背景电势、电子云分布、键合力和系统总能量等特点,根据Morse函数拟合得到势函数曲线。计算结果表明面心立方结构Cu、Ag、Au的平衡距离依次为：0.2554、0.2887、0.2884 nm;结合能为：-3.83、-3.015、-3.551 eV。对力学性质的计算表明,DFP的计算精度与相关文献吻合较好,其存在的不足还有待于交换相关能的精确表达式进一步提出来进行改进。DFP的计算简洁,较其它多体势及经验势函数的计算方法相对简单和容易,有望发展为新的势函数求法,为解决复杂体系分子动力学的相关研究提供一条行之有效的方法。

英文摘要：

Density functional potential（DFP）,which is based on density functional theory is a new method to get the interatomic potentials.In this paper,the interatomic potentials of Cu,Ag,Au metals were calculated by DFP and the results were compared to the other authors＇ at the same time.The bond angle,bond direction,space group,back electronic potentials,binding energy and electronic density is considered in DFP scheme.Morse function was employed to fit the results of DFP.The calculating results of the binding energy and the equilibrium-distance for Cu,Ag and Au are-3.83 eV,-3.015 eV,-3.551 eV and 0.2554 nm,0.2887 nm,0.2884 nm,respectively.By analyzing mechanical properties,both bulk modules and elastic constants are accordant with the experiment and other references,too.However,the defect of DFP is the inaccurate exchange-correction energy,which is waited for the advancement of the DFT.