Compact representation of helium wave functions in perimetric and hyperspherical coordinates

被引:29
作者
Forrey, RC [1 ]
机构
[1] Penn State Univ, Berks Lehigh Valley Coll, Reading, PA 19610 USA
来源
PHYSICAL REVIEW A | 2004年 / 69卷 / 02期
关键词
D O I
10.1103/PhysRevA.69.022504
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
Variational calculations of the ground-state energy of helium are performed using a basis set representation that includes an explicit treatment of the Fock expansion in hyperspherical coordinates. The construction of basis functions that have the correct cusp behavior at three-particle coalescence points and the evaluation of integrals containing these functions is discussed. The basis set in hyperspherical coordinates is added to a basis set consisting of products of Laguerre polynomials in perimetric coordinates. It is demonstrated that the use of Fock basis functions provides a substantial improvement in the convergence rate of the basis set expansion.
引用
收藏
页数:10
相关论文
共 40 条
[31]  
Lewin L., 1981, Polylogarithms and Associated Functions
[32]   APPLICATION OF FOCK EXPANSION TO DOUBLY EXCITED STATES OF HELIUM ATOM [J].
MACEK, JH .
PHYSICAL REVIEW, 1967, 160 (01) :170-&
[33]   CONVERGENCE PROPERTIES OF FOCK EXPANSION FOR S-STATE EIGENFUNCTIONS OF THE HELIUM ATOM [J].
MORGAN, JD .
THEORETICA CHIMICA ACTA, 1986, 69 (03) :181-223
[34]   FOCKS EXPANSION, KATOS CUSP CONDITIONS, AND THE EXPONENTIAL ANSATZ [J].
MYERS, CR ;
UMRIGAR, CJ ;
SETHNA, JP ;
MORGAN, JD .
PHYSICAL REVIEW A, 1991, 44 (09) :5537-5546
[35]   GROUND STATE OF 2-ELECTRON ATOMS [J].
PEKERIS, CL .
PHYSICAL REVIEW, 1958, 112 (05) :1649-1658
[36]   1ST TERMS OF THE FOCK EXPANSION FOR THE S-STATES OF HEI AND ITS ISOELECTRONIC SEQUENCE [J].
PLUVINAGE, P .
JOURNAL DE PHYSIQUE, 1982, 43 (03) :439-458
[37]  
SCHWARTZ C, PHYSICS0208004
[38]  
SCHWARTZ C, 1963, METHODS COMPUTATIONA, V2, P241
[39]   High-precision Hy-CI variational calculations for the ground state of neutral helium and helium-like ions [J].
Sims, JS ;
Hagstrom, SA .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2002, 90 (06) :1600-1609
[40]  
Szego G., 1975, C PUBLICATIONS, VXXIII