On the B-splines effective completeness

被引:16
作者
Argenti, Luca [1 ]
Colle, Renato [1 ]
机构
[1] Univ Bologna, DICASM, I-40100 Bologna, Italy
关键词
B-splines; Effective completeness; Photo-ionization; Rydberg states; ATOMIC-STRUCTURE CALCULATIONS; BASIS-SETS; EQUATION; PHYSICS; HELIUM; STATE;
D O I
10.1016/j.cpc.2009.03.002
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
Effective completeness of B-splines, defined as the capability of approaching completeness without compromising the positive definite character of the corresponding superposition matrix. is investigated. A general result on the limit solution of the spectrum of B-splines superposition matrices has been obtained for a large class of knots grids. The result has been tested on finite-dimensional cases using both constant and random knots spacings (uniform distribution in vertical bar 0.1 vertical bar). The eigenvalue distribution for random spacings is found not to exhibit any large deviation from that for constant spacings. As an example of system which takes huge advantage of a non-uniform grid of knots, we have computed few hundreds of hydrogen Rydberg states obtaining accuracy comparable to the machine accuracy. The obtained results give solid ground to the recognized efficiency and accuracy of the B-spline sets when used in atomic physics calculations. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码:1442 / 1447
页数:6
相关论文
共 18 条
[1]   3S, 3Po,e, 3De,o resonance series in helium [J].
Argenti, Luca ;
Moccia, Roberto .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2007, 40 (18) :3655-3675
[2]   Applications of B-splines in atomic and molecular physics [J].
Bachau, H ;
Cormier, E ;
Decleva, P ;
Hansen, JE ;
Martín, F .
REPORTS ON PROGRESS IN PHYSICS, 2001, 64 (12) :1815-1943
[3]   THE USE OF UNIVERSAL EVEN-TEMPERED BASIS-SETS IN SPIN-COUPLED WAVEFUNCTIONS - THE ELECTRON-AFFINITY OF LI(S-2) [J].
COOPER, DL ;
GERRATT, J .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1983, 16 (20) :3703-3712
[4]  
Courant R., 1966, METHODS MATH PHYS
[5]  
De Boor C., 1978, PRACTICAL GUIDE SPLI
[7]   SPLINE ALGORITHMS FOR THE HARTREE-FOCK EQUATION FOR THE HELIUM GROUND-STATE [J].
FISCHER, CF ;
GUO, W .
JOURNAL OF COMPUTATIONAL PHYSICS, 1990, 90 (02) :486-496
[8]   B-splines in variational atomic structure calculations [J].
Fischer, Charl-Te Froese .
ADVANCES IN ATOMIC, MOLECULAR, AND OPTICAL PHYSICS, VOL 55, 2008, 55 :235-291
[9]  
Friedrich H, 1994, THEORETICAL ATOMIC P
[10]  
Froese Fischer C., 1989, COMPUT PHYS, V3