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Fast convergent approach for computing atomic resonances
Author(s) -
Bednarz Eugeniusz,
Bylicki Mirosław
Publication year - 2002
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.10312
Subject(s) - eigenvalues and eigenvectors , computation , schrödinger equation , rotation (mathematics) , resonance (particle physics) , physics , quantum mechanics , mathematics , mathematical physics , geometry , algorithm
The complex eigenvalue Schrödinger equation (CESE) method, involving complex rotation of coordinates, and expansions correlated by explicit dependence on interelectronic distances, both proven separately to be efficient tools for, respectively, resonance and many‐electron state computations, are combined. Test computations performed for the well known 2 s 2 1 S helium resonance show that this explicitly correlated complex eigenvalue Schrödinger equation (ECCESE) approach is more efficient than CESE within an orbital‐based expansion and the complex coordinate rotation with an explicitly correlated basis. The results of ECCESE converge very fast with respect to the size of expansion and are very stable with respect to the complex rotation parameter. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002