Highly-accurate ground state energies of the He atom and the He-like ions by Hartree SCF calculation with Obrechkoff method

被引:50
作者
Chen, Jiaqi [1 ]
Wang, Zhongcheng [1 ]
Shao, Hezhu [1 ]
Hao, Hailing [1 ]
机构
[1] Shanghai Univ, Dept Phys, Shanghai 200444, Peoples R China
关键词
Hartree energy of Helium atom; One step method; Obrechkoff method; Hartree SCF calculation;
D O I
10.1016/j.cpc.2008.04.010
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
In this paper, we use the Obrechkoff one-step method to improve the performance of the Hartree SCF calculation and obtain the Hartree energies of the two-electron atom and ions for the nuclear charge up to 20 with 14 significant figures, which is more accurate than those reported in the literature by four figures. Our calculation demonstrates that the highly-accurate Obrechkoff one-step method for the SCF calculation has the obvious advantage in the accuracy and efficiency over the previous methods. (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码:486 / 491
页数:6
相关论文
共 8 条
[1]  
[Anonymous], 1942, SPISANIE BULGAR AKAD
[2]   GROUND-STATE CORRELATION ENERGIES FOR ATOMIC IONS WITH 3 TO 18 ELECTRONS [J].
CHAKRAVORTY, SJ ;
GWALTNEY, SR ;
DAVIDSON, ER ;
PARPIA, FA ;
FISCHER, CF .
PHYSICAL REVIEW A, 1993, 47 (05) :3649-3670
[3]   GROUND-STATE CORRELATION ENERGIES FOR 2-ELECTRON TO 10-ELECTRON ATOMIC IONS [J].
DAVIDSON, ER ;
HAGSTROM, SA ;
CHAKRAVORTY, SJ ;
UMAR, VM ;
FISCHER, CF .
PHYSICAL REVIEW A, 1991, 44 (11) :7071-7083
[4]  
HARRISS DK, 1980, J CHEM EDUC, V571, P491
[5]  
Hartree D, 1957, CALCULATION ATOMIC S
[6]  
KAGA T, 1995, J PHYS B ATOM MOL PH, V28, P3113
[7]   Nonrelativistic ionization energy for the helium ground state [J].
Korobov, VI .
PHYSICAL REVIEW A, 2002, 66 (02) :2
[8]   A trigonometrically-fitted one-step method with multi-derivative for the numerical solution to the one-dimensional Schrodinger equation [J].
Wang, ZC ;
Chen, QM .
COMPUTER PHYSICS COMMUNICATIONS, 2005, 170 (01) :49-64