Atomic MP2 correlation energies fast and accurately calculated by FEM extrapolations

被引:27
作者
Flores, JR
Kolb, D
机构
[1] Univ Vigo, Dept Quim Fis & Quim Organ, Vigo 36200, Spain
[2] Univ Kassel, Dept Phys, D-34132 Kassel, Germany
关键词
D O I
10.1088/0953-4075/32/3/019
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
A p-version FEM-MP2 (finite element Moller-Plesset second order perturbation) program for accurate MP2 correlation energies of closed shell atoms has been further improved: by radial transformations r = a sinh(bx), inclusion of global radial factors of the form exp(-alpha(r)r) with a sloping function alpha(r) and discretization in x rather than r. Adding logarithmic extrapolations to a sequence E-n, of MP2 energies obtained from low order (linear) finite-element calculations resulted in a very fast high precision approach to MP2 correlation energies. The accuracy gain over the directry calculated values is around five orders for He bare nucleus, He-HF and Be-HF, four orders for Ne-HF almost tripling the number of significant digits. Maximal effective numbers n(eff) of 16 to 18 radial points were sufficient. A coupling between the maximal l-value(here l(max) = 12) and a suitable maximal number of radial points is observed amounting to about n(eff) = 3/2 l(max).
引用
收藏
页码:779 / 790
页数:12
相关论文
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