MODIFIED PADE-APPROXIMATION SCHEME TO RESUME THE INTERMEDIATE HAMILTONIAN QDPT SERIES

Authors
ALEXANDROV VI ZAITSEVSKII AV DEMENTEV AI
Citation
Vi. Alexandrov et al., MODIFIED PADE-APPROXIMATION SCHEME TO RESUME THE INTERMEDIATE HAMILTONIAN QDPT SERIES, Chemical physics letters, 218(3), 1994, pp. 206-211
Citations number
27
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
218
Issue
3
Year of publication
1994
Pages
206 - 211
Database
ISI
SICI code
0009-2614(1994)218:3<206:MPSTRT>2.0.ZU;2-2
Abstract
A modified operator Pade approximation technique is proposed to resume intermediate Hamiltonian perturbation expansions. Due to bilateral pr ojections of the intermediate Hamiltonian onto the space spanned by it s main eigenvectors, the influence of impeding matrix elements corresp onding to intermediate subspace is avoided. Pilot applications in ab i nitio QDPT calculations of the ground state of Be atom and potential c urves of the ground and excited states of H-2 molecule are reported.