以密度泛函论与局域近似法及改进过渡态计算软硬度

应用密度泛函论(DFT)及其局域近似法(LDA)、局域近似法加全域性校正(LDB：LDA-GCE)和改进斯莱特过渡态法(MST)，并依能量型标度定义，采用有限差分法(DDM)，同时考虑相对论效应，对元素电离能P和电子亲合能Q及原子软硬度U等进行精确估计与理论预测．把计算扩展到全部112种元素，计算值相当文献值水平或优于其它近似泛函法．更接近实验值,该U值在分子模建与设计等方面将获广泛应用。

Calculation of Hardness Scale for Elements on Density Functional Theory (DFT) with Generalized Local Density Approximation (LDA) and Modified Slater Transition-State (MST)

Softness and hardness scale U of atoms is estimated and predicted more precisely together with their ionization potential P and electron affinity Q by density functional theory (DFT) combined with either local density approximation (LDA) or with further global corrections for exchange included self-consistently (LDB: LDA-GCE) as well as modified Slater transition-state method (MST) and definite-differentiation method (DDM) under partial consideration of relativistic effects. Calculations are extended toward all 112 elements and the results are obtained better than the previously reported, in general agreement well with experimental values, for the various quantities represent an obvious improvement. Results calculated by the extended DFT-LDB technique are presented and the developed new softness-hardness scale will widely be applicable in many fields such as molecular modeling and design.