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Self‐consistent approximate solution of the second‐order contracted Schröudinger equation
Author(s) -
Colmenero F.,
Valdemoro C.
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560510605
Subject(s) - extrapolation , convergence (economics) , beryllium , ion , schrödinger equation , order (exchange) , spin (aerodynamics) , atom (system on chip) , iterative and incremental development , iterative method , mathematics , physics , quantum mechanics , chemistry , atomic physics , mathematical analysis , thermodynamics , algorithm , computer science , finance , economics , embedded system , economic growth , software engineering , nuclear physics
The general theoretical background for solving approximately the contracted Schrödinger equation (CSchE) in a self‐consistent ( SC ) way has recently been proposed [F. Colmenero and C. Valdemoro, Phys. Rev. A 47 , 979 (1993)]. Here, a spin‐free procedure is developed and the convergence of the SC iterative process is analyzed using as test cases the beryllium atom and four isoelectronic ions in their ground states. Damping and extrapolation procedures are employed to improve and accelerate the convergence. The results obtained are in very close agreement with those obtained by means of the full configuration‐interaction ( FCI ) method. © 1994 John Wiley & Sons, Inc.