On convergence of the normalized elimination of the small component (NESC) method

被引:50
作者
Filatov, Michael
Dyall, Kenneth G.
机构
[1] Univ Groningen, Ctr Mat Sci, NL-9747 AG Groningen, Netherlands
[2] Schrodinger Inc, Portland, OR 97204 USA
关键词
RELATIVISTIC QUANTUM-CHEMISTRY; DOUGLAS-KROLL TRANSFORMATION; NONRELATIVISTIC METHODS; REGULAR APPROXIMATIONS; PROJECTION OPERATORS; DIRAC-EQUATION; ONE-ELECTRON; HAMILTONIANS; CONSTANTS; PROGRAM;
D O I
10.1007/s00214-006-0161-x
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The convergence behavior of the iterative solution of the normalized elimination of the small component (NESC) method is investigated. A simple and efficient computational protocol for obtaining the exact positive-energy eigenvalues of the relativistic Hamiltonian starting from the energies obtained within the regular approximation is suggested. The protocol is based on the analysis of the relationship between the eigenvalues of the quasi-relativistic Hamiltonian in the regular approximation and the positive-energy eigenvalues of the exact relativistic Hamiltonian which was derived in the course of this work.
引用
收藏
页码:333 / 338
页数:6
相关论文
共 34 条
[1]   Infinite-order two-component theory for relativistic quantum chemistry [J].
Barysz, M ;
Sadlej, AJ .
JOURNAL OF CHEMICAL PHYSICS, 2002, 116 (07) :2696-2704
[2]  
Bertha Swirles B., 1935, P ROY SOC LOND A MAT, V152, P625, DOI [10.1098/rspa.1935.0211culations, DOI 10.1098/RSPA.1935.0211CULATIONS]
[3]   REGULAR 2-COMPONENT PAULI-LIKE EFFECTIVE-HAMILTONIANS IN DIRAC THEORY [J].
CHANG, C ;
PELISSIER, M ;
DURAND, P .
PHYSICA SCRIPTA, 1986, 34 (05) :394-404
[6]   QUANTUM ELECTRODYNAMICAL CORRECTIONS TO FINE-STRUCTURE OF HELIUM [J].
DOUGLAS, M ;
KROLL, NM .
ANNALS OF PHYSICS, 1974, 82 (01) :89-155
[7]   Relativistic regular approximations revisited: An infinite-order relativistic approximation [J].
Dyall, KG ;
van Lenthe, E .
JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (04) :1366-1372
[8]   A systematic sequence of relativistic approximations [J].
Dyall, KG .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2002, 23 (08) :786-793
[9]   Interfacing relativistic and nonrelativistic methods. IV. One- and two-electron scalar approximations [J].
Dyall, KG .
JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (20) :9136-9143
[10]   Interfacing relativistic and nonrelativistic methods .1. Normalized elimination of the small component in the modified Dirac equation [J].
Dyall, KG .
JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (23) :9618-9626