Rates of convergence of the partial-wave expansion beyond the Kato cusp condition

被引:2
作者
Wang, Cong [1 ]
机构
[1] Karlsruhe Inst Technol, Inst Phys Chem, Abt Theoret Chem, D-76049 Karlsruhe, Germany
来源
PHYSICAL REVIEW A | 2013年 / 88卷 / 03期
关键词
ELECTRONIC-STRUCTURE THEORY; GROUND-STATE; PERTURBATION-THEORY; HELIUM; 1/Z; HE; EIGENFUNCTIONS; AMPLITUDES; ENERGIES; BEHAVIOR;
D O I
10.1103/PhysRevA.88.032511
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
The rates of convergence for the partial-wave expansion with odd-power r(12) terms for the ground-state energy of the helium atom are derived. For both the second-order 1/Z expansion and the Rayleigh-Ritz variational method, the energy increments of the partial-wave expansion converge as O( L-N-7), where N is the highest odd-power r(12) function. The derivations require assumptions of the regularities for the ground-state helium wave function, which have not been established. Numerical results are presented for supporting the theoretical rates of convergence.
引用
收藏
页数:18
相关论文
共 57 条
[1]  
Abramowitz M., 1972, HDB MATH FUNCTIONS
[2]   CONVERGENCE OF 1/Z EXPANSION [J].
AHLRICHS, R .
PHYSICAL REVIEW A, 1972, 5 (02) :605-&
[3]   RADIUS OF CONVERGENCE AND ANALYTIC BEHAVIOR OF THE 1/Z EXPANSION [J].
BAKER, JD ;
FREUND, DE ;
HILL, RN ;
MORGAN, JD .
PHYSICAL REVIEW A, 1990, 41 (03) :1247-1273
[4]   The helium wave equation [J].
Bartlett, JH .
PHYSICAL REVIEW, 1937, 51 (08) :0661-0669
[5]   Convergence of the partial wave expansion of the He ground state [J].
Bromley, M. W. J. ;
Mitroy, J. .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2007, 107 (05) :1150-1161
[6]   PIECEWISE POLYNOMIAL CONFIGURATION INTERACTION NATURAL ORBITAL STUDY OF 1S2-HELIUM [J].
CARROLL, DP ;
SILVERSTONE, HJ ;
METZGER, RM .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (10) :4142-4163
[7]   ACCURATE CI EXPANSION IN A SPLINE BASIS OF THE HELIUM GROUND-STATE WAVE-FUNCTION [J].
DECLEVA, P ;
LISINI, A ;
VENUTI, C .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1995, 56 (01) :27-42
[8]   A program for accurate solutions of two-electron atoms [J].
Edvardsson, S ;
Åberg, D ;
Uddholm, P .
COMPUTER PHYSICS COMMUNICATIONS, 2005, 165 (03) :260-270
[9]  
Fock V.A., 1954, Izv Akad. Nauk. SSSR, V18, P161
[10]   Sharp regularity results for coulombic many-electron wave functions [J].
Fournais, S ;
Hoffmann-Ostenhof, M ;
Hoffmann-Ostenhof, T ;
Sorensen, TO .
COMMUNICATIONS IN MATHEMATICAL PHYSICS, 2005, 255 (01) :183-227