Modified Padé approximation scheme to resume the intermediet Hamiltonian QDPT series

A modified operator Padé approximation technique is proposed to resume intermediate Hamiltonian perturbation expansions. Due to bilateral projections of the intermediate Hamiltonian onto the space spanned by its main eigenvectors, the influence of impeding matrix elements corresponding to intermedia...

Full description

Saved in:
Bibliographic Details
Published in:Chemical physics letters 1994-02, Vol.218 (3), p.206-211
Main Authors: Alexandrov, V.I., Zaitsevskii, A.V., Dement'ev, A.I.
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A modified operator Padé approximation technique is proposed to resume intermediate Hamiltonian perturbation expansions. Due to bilateral projections of the intermediate Hamiltonian onto the space spanned by its main eigenvectors, the influence of impeding matrix elements corresponding to intermediate subspace is avoided. Pilot applications in ab initio QDPT calculations of the ground state of Be atom and potential curves of the ground and excited states of H 2 molecule are reported.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(93)E1441-I