Centre for Theoretical Chemistry and Physics (CTCP), The New Zealand Institute for Advanced Study (NZIAS), Massey University Auckland, Private Bag 102904, 0745 Auckland, New Zealand.
Chemphyschem. 2011 Dec 9;12(17):3143-55. doi: 10.1002/cphc.201100387. Epub 2011 Aug 1.
A short review is presented on one of the most successful theories for electronic structure calculations, the pseudopotential approximation, originally introduced by Hans G. A. Hellmann in 1934. Recent developments in relativistic quantum theory allow for the accurate adjustment of pseudopotential parameters to valence spectra, producing results for properties of atoms, molecules, and the solid-state in excellent agreement with more accurate all-electron results if a small-core definition is used. Thus the relativistic pseudopotential approximation is now the most widely applied method for systems containing heavy elements.
本文简要回顾了电子结构计算中最成功的理论之一，即赝势近似理论。该理论最初由汉斯·盖革·赫尔曼（Hans G. A. Hellmann）于 1934 年提出。相对论量子理论的最新发展允许对赝势参数进行精确调整，以适应价层谱，从而产生的原子、分子和固态的性质与更精确的全电子结果非常吻合，如果采用小核定义的话。因此，相对论赝势近似理论现在是含重元素体系最广泛应用的方法。
